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Benzoxepines

Organic heterocyclic compounds that consist of benzene fused with an oxepines; oxepines are a seven-membered ring with one oxygen atom, six carbon atoms, and three double bonds.
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1

Olopatadine N-Oxide, TRC

CAS: 173174-07-7 Chemical Name or Material: (Z)-3-{2-(carboxymethyl)dibenzo[b,e]oxepin-11(6H)-ylidene}-N,N-dimethylpropan-1-amine oxide Formula Weight: 353.1627 InChI Formula: InChI=1S/C21H23NO4/c1-22(2,25)11-5-8-18-17-7-4-3-6-16(17)14-26-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8- IUPAC Name: (3Z)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine oxide Molecular Formula: C21 H23 N O4 Molecular Weight (g/mol): 353.41 Percent Purity: >95% Purity Grade Notes: HPLC Recommended Storage: -20°C SMILES: C[N](CC/C=C1C(C=C(CC(O)=O)C=C2)=C2OCC3=CC=CC=C\13)(C)=O

Percent Purity >95%
CAS 173174-07-7
Molecular Weight (g/mol) 353.41
InChI Formula InChI=1S/C21H23NO4/c1-22(2,25)11-5-8-18-17-7-4-3-6-16(17)14-26-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-
Chemical Name or Material (Z)-3-{2-(carboxymethyl)dibenzo[b,e]oxepin-11(6H)-ylidene}-N,N-dimethylpropan-1-amine oxide
SMILES C[N](CC/C=C1C(C=C(CC(O)=O)C=C2)=C2OCC3=CC=CC=C\13)(C)=O
Recommended Storage -20°C
Purity Grade Notes HPLC
Molecular Formula C21 H23 N O4
IUPAC Name (3Z)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine oxide
Formula Weight 353.1627
2

Doxepin Hydrochloride, TRC

CAS: 1229-29-4 Chemical Name or Material: Doxepin Hydrochloride Formula Weight: 315.139 InChI Formula: InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+; IUPAC Name: (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride Molecular Formula: C19 H21 N O . Cl H Molecular Weight (g/mol): 315.84 Recommended Storage: -20°C SMILES: Cl.CN(C)CC\C=C\1/c2ccccc2COc3ccccc13 Synonym: Doxepin Hydrochloride,3-Dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine hydrochloride,Dibenz[b,e]oxepin, 1-propanamine deriv.,Adapin,Aponal,Curatin,Doxepin hydrochloride,Doxepine hydrochloride,N,N-Dimethyldibenz[b,e]oxepin-δ11(6H),γ-propylamine hydrochloride,P 3693A,Quitaxon,Sinequan,Sinequin

CAS 1229-29-4
Molecular Weight (g/mol) 315.84
InChI Formula InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+;
Chemical Name or Material Doxepin Hydrochloride
Synonym Doxepin Hydrochloride,3-Dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine hydrochloride,Dibenz[b,e]oxepin, 1-propanamine deriv.,Adapin,Aponal,Curatin,Doxepin hydrochloride,Doxepine hydrochloride,N,N-Dimethyldibenz[b,e]oxepin-δ11(6H),γ-propylamine hydrochloride,P 3693A,Quitaxon,Sinequan,Sinequin
SMILES Cl.CN(C)CC\C=C\1/c2ccccc2COc3ccccc13
Recommended Storage -20°C
Molecular Formula C19 H21 N O . Cl H
IUPAC Name (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
Formula Weight 315.139
3

Doxepin-d3 Hydrochloride, TRC

CAS: 347840-07-7 Chemical Name or Material: Doxepin-d3 Hydrochloride (cis/trans) Formula Weight: 318.1578 InChI Formula: InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/i1D3; IUPAC Name: 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methyl-N-(trideuteriomethyl)propan-1-amine;hydrochloride Molecular Formula: C19 2H3 H18 N O . Cl H Molecular Weight (g/mol): 318.86 Recommended Storage: -20°C SMILES: Cl.[2H]C([2H])([2H])N(C)CCC=C1c2ccccc2COc3ccccc13 Synonym: Doxepin-D3 Hydrochloride (cis/trans),3-Dibenz[b,e]oxepin-11(6H)-ylidene-N-methyl-N-(methyl-d3)-1-propanamine hydrochloride

CAS 347840-07-7
Molecular Weight (g/mol) 318.86
InChI Formula InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/i1D3;
Chemical Name or Material Doxepin-d3 Hydrochloride (cis/trans)
Synonym Doxepin-D3 Hydrochloride (cis/trans),3-Dibenz[b,e]oxepin-11(6H)-ylidene-N-methyl-N-(methyl-d3)-1-propanamine hydrochloride
SMILES Cl.[2H]C([2H])([2H])N(C)CCC=C1c2ccccc2COc3ccccc13
Recommended Storage -20°C
Molecular Formula C19 2H3 H18 N O . Cl H
IUPAC Name 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methyl-N-(trideuteriomethyl)propan-1-amine;hydrochloride
Formula Weight 318.1578
4

11-[3-(Dimethylamino)propyl]-6,11-dihydrocibenz[b,e]oxepin-11-ol, TRC

CAS: 4504-88-5 Molecular Formula: C19 H23 N O2 Molecular Weight (g/mol): 297.39 Synonym: (11RS)-11-[3-(Dimethylamino)-propyl]-6,11-dihydrodibenzo[b,e]oxepin-11-ol,Doxepin Hydrochloride Imp. B (EP),Doxepinol IUPAC Name: 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepin-11-ol SMILES: CN(C)CCCC1(O)c2ccccc2COc3ccccc13

CAS 4504-88-5
Molecular Weight (g/mol) 297.39
SMILES CN(C)CCCC1(O)c2ccccc2COc3ccccc13
Synonym (11RS)-11-[3-(Dimethylamino)-propyl]-6,11-dihydrodibenzo[b,e]oxepin-11-ol,Doxepin Hydrochloride Imp. B (EP),Doxepinol
IUPAC Name 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepin-11-ol
Molecular Formula C19 H23 N O2
5

Alpha-Hydroxy Olopatadine (>90%), TRC

CAS: 1331822-32-2 Chemical Name or Material: alpha-hydroxy Olopatadine Formula Weight: 353.1627 InChI Formula: InChI=1S/C21H23NO4/c1-22(2)11-5-8-17-16-7-4-3-6-15(16)13-26-19-10-9-14(12-18(17)19)20(23)21(24)25/h3-4,6-10,12,20,23H,5,11,13H2,1-2H3,(H,24,25) IUPAC Name: 2-[11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-2-hydroxyacetic acid Molecular Formula: C21 H23 N O4 Molecular Weight (g/mol): 353.41 Recommended Storage: +4°C SMILES: CN(C)CCC=C1c2ccccc2COc3ccc(cc13)C(O)C(=O)O Synonym: 11-[3-(Dimethylamino)propylidene]-6,11-dihydro-α-hydroxydibenz[b,e]oxepin-2-acetic Acid,α-Hydroxyolopatadine

CAS 1331822-32-2
Molecular Weight (g/mol) 353.41
InChI Formula InChI=1S/C21H23NO4/c1-22(2)11-5-8-17-16-7-4-3-6-15(16)13-26-19-10-9-14(12-18(17)19)20(23)21(24)25/h3-4,6-10,12,20,23H,5,11,13H2,1-2H3,(H,24,25)
Chemical Name or Material alpha-hydroxy Olopatadine
Synonym 11-[3-(Dimethylamino)propylidene]-6,11-dihydro-α-hydroxydibenz[b,e]oxepin-2-acetic Acid,α-Hydroxyolopatadine
SMILES CN(C)CCC=C1c2ccccc2COc3ccc(cc13)C(O)C(=O)O
Recommended Storage +4°C
Molecular Formula C21 H23 N O4
IUPAC Name 2-[11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-2-hydroxyacetic acid
Formula Weight 353.1627
6

Alpha-Hydroxy Olopatadine Hydrochloride, TRC

CAS: 1331668-21-3 Chemical Name or Material: alpha-hydroxy Olopatadine hydrochloride Formula Weight: 389.1394 InChI Formula: InChI=1S/C21H23NO4.ClH/c1-22(2)11-5-8-17-16-7-4-3-6-15(16)13-26-19-10-9-14(12-18(17)19)20(23)21(24)25;/h3-4,6-10,12,20,23H,5,11,13H2,1-2H3,(H,24,25);1H IUPAC Name: 2-[11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-2-hydroxyacetic acid;hydrochloride Molecular Formula: C21 H23 N O4 . Cl H Molecular Weight (g/mol): 389.87 Recommended Storage: -20°C SMILES: Cl.CN(C)CCC=C1c2ccccc2COc3ccc(cc13)C(O)C(=O)O Synonym: 11-[3-(Dimethylamino)propylidene]-6,11-dihydro-α-hydroxydibenz[b,e]oxepin-2-acetic Acid Hydrochloride (1:1)

CAS 1331668-21-3
Molecular Weight (g/mol) 389.87
InChI Formula InChI=1S/C21H23NO4.ClH/c1-22(2)11-5-8-17-16-7-4-3-6-15(16)13-26-19-10-9-14(12-18(17)19)20(23)21(24)25;/h3-4,6-10,12,20,23H,5,11,13H2,1-2H3,(H,24,25);1H
Chemical Name or Material alpha-hydroxy Olopatadine hydrochloride
Synonym 11-[3-(Dimethylamino)propylidene]-6,11-dihydro-α-hydroxydibenz[b,e]oxepin-2-acetic Acid Hydrochloride (1:1)
SMILES Cl.CN(C)CCC=C1c2ccccc2COc3ccc(cc13)C(O)C(=O)O
Recommended Storage -20°C
Molecular Formula C21 H23 N O4 . Cl H
IUPAC Name 2-[11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-2-hydroxyacetic acid;hydrochloride
Formula Weight 389.1394
7

(E)-Olopatadine Hydrochloride, TRC

CAS: 949141-22-4 Chemical Name or Material: (E)-Olopatadine hydrochloride Formula Weight: 373.1445 InChI Formula: InChI=1S/C21H23NO3.ClH/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24;/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24);1H/b18-8+; IUPAC Name: 2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid;hydrochloride Molecular Formula: C21 H23 N O3 . Cl H Molecular Weight (g/mol): 373.87 Percent Purity: >95% Purity Grade Notes: HPLC Recommended Storage: +4°C SMILES: Cl.CN(C)CC\C=C\1/c2ccccc2COc3ccc(CC(=O)O)cc13 Synonym: (11E)-11-[3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic Acid Hydrochloride (1:1),(E)-Olopatadine Hydrochloride

Percent Purity >95%
CAS 949141-22-4
Molecular Weight (g/mol) 373.87
InChI Formula InChI=1S/C21H23NO3.ClH/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24;/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24);1H/b18-8+;
Chemical Name or Material (E)-Olopatadine hydrochloride
Synonym (11E)-11-[3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic Acid Hydrochloride (1:1),(E)-Olopatadine Hydrochloride
SMILES Cl.CN(C)CC\C=C\1/c2ccccc2COc3ccc(CC(=O)O)cc13
Recommended Storage +4°C
Purity Grade Notes HPLC
Molecular Formula C21 H23 N O3 . Cl H
IUPAC Name 2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid;hydrochloride
Formula Weight 373.1445
8

N-Desmethyl Asenapine-d4 Hydrochloride, TRC

CAS: 1246820-54-1 Molecular Formula: C16H11D4Cl2NO Molecular Weight (g/mol): 312.23 Synonym: (3aR,12bR)-rel-5-Chloro-2,3,3a,12b-tetrahydro-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole-d4 Hydrochloride SMILES: ClC1=CC2=C(C=C1)OC3=C(C=CC=C3)[C@@]4([H])[C@@]2([H])C([2H])([2H])NC4([2H])[2H].Cl

CAS 1246820-54-1
Molecular Weight (g/mol) 312.23
SMILES ClC1=CC2=C(C=C1)OC3=C(C=CC=C3)[C@@]4([H])[C@@]2([H])C([2H])([2H])NC4([2H])[2H].Cl
Synonym (3aR,12bR)-rel-5-Chloro-2,3,3a,12b-tetrahydro-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole-d4 Hydrochloride
Molecular Formula C16H11D4Cl2NO
9

(Z)-11-(3-(Dimethylamino)propylidene)-6,11-dihydrodibenzo[b,e]oxepine-2-carbaldehyde Hydrochloride, TRC

Chemical Name or Material: (Z)-11-(3-(Dimethylamino)propylidene)-6,11-dihydrodibenzo[b,e]oxepine-2-carbaldehyde Hydrochloride Formula Weight: 343.1339 InChI Formula: InChI=1S/C20H21NO2.ClH/c1-21(2)11-5-8-18-17-7-4-3-6-16(17)14-23-20-10-9-15(13-22)12-19(18)20;/h3-4,6-10,12-13H,5,11,14H2,1-2H3;1H/b18-8-; IUPAC Name: (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepine-2-carbaldehyde;hydrochloride Molecular Formula: C20 H21 N O2 . Cl H Molecular Weight (g/mol): 343.8472 Percent Purity: >95% Purity Grade Notes: HPLC Recommended Storage: -20°C SMILES: Cl.CN(C)CC\C=C/1\c2ccccc2COc3ccc(C=O)cc13 Synonym: Olopatadine Carbaldehyde Hydrochloride,Olopatadine Related Compound,Olopatadine Carbaldehyde (Z)-Isomer;

Percent Purity >95%
Molecular Weight (g/mol) 343.8472
InChI Formula InChI=1S/C20H21NO2.ClH/c1-21(2)11-5-8-18-17-7-4-3-6-16(17)14-23-20-10-9-15(13-22)12-19(18)20;/h3-4,6-10,12-13H,5,11,14H2,1-2H3;1H/b18-8-;
Chemical Name or Material (Z)-11-(3-(Dimethylamino)propylidene)-6,11-dihydrodibenzo[b,e]oxepine-2-carbaldehyde Hydrochloride
Synonym Olopatadine Carbaldehyde Hydrochloride,Olopatadine Related Compound,Olopatadine Carbaldehyde (Z)-Isomer;
SMILES Cl.CN(C)CC\C=C/1\c2ccccc2COc3ccc(C=O)cc13
Recommended Storage -20°C
Purity Grade Notes HPLC
Molecular Formula C20 H21 N O2 . Cl H
IUPAC Name (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepine-2-carbaldehyde;hydrochloride
Formula Weight 343.1339
10

Olopatadine, TRC

CAS: 113806-05-6 Molecular Formula: C21H23NO3 Molecular Weight (g/mol): 337.41 Synonym: (Z)-11-[3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic Acid,11-[(Z)-3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic Acid,Opatanol,Pataday,Patanol IUPAC Name: 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid SMILES: CN(C)CC\C=C/1\c2ccccc2COc3ccc(CC(=O)O)cc13

CAS 113806-05-6
Molecular Weight (g/mol) 337.41
SMILES CN(C)CC\C=C/1\c2ccccc2COc3ccc(CC(=O)O)cc13
Synonym (Z)-11-[3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic Acid,11-[(Z)-3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic Acid,Opatanol,Pataday,Patanol
IUPAC Name 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
Molecular Formula C21H23NO3
11

(Z)-Doxepin Hydrochloride, TRC

CAS: 25127-31-5 Molecular Formula: C19H22ClNO Molecular Weight (g/mol): 315.84 Synonym: (3Z)-3-(Dibenz[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl-1-propanamine Hydrochloride,(Z)-3-(Dibenz[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl-1-propanamine Hydrochloride,(Z)-N,N-dimethyldibenz[b,e]oxepin-delta11(6H),gamma-propylamine Hydrochloride,Dibenz[b,e]oxepin 1-Propanamine deriv. SMILES: Cl.CN(C)CC\C=C/1\c2ccccc2COc3ccccc13

CAS 25127-31-5
Molecular Weight (g/mol) 315.84
SMILES Cl.CN(C)CC\C=C/1\c2ccccc2COc3ccccc13
Synonym (3Z)-3-(Dibenz[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl-1-propanamine Hydrochloride,(Z)-3-(Dibenz[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl-1-propanamine Hydrochloride,(Z)-N,N-dimethyldibenz[b,e]oxepin-delta11(6H),gamma-propylamine Hydrochloride,Dibenz[b,e]oxepin 1-Propanamine deriv.
Molecular Formula C19H22ClNO
12

Asenapine N-Oxide, TRC

CAS: 128949-51-9 Chemical Name or Material: Asenapine N-oxide Formula Weight: 301.087 InChI Formula: InChI=1S/C17H16ClNO2/c1-19(20)9-14-12-4-2-3-5-16(12)21-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3 IUPAC Name: (2R,6R)-9-chloro-4-methyl-4-oxido-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene Molecular Formula: C17 H16 Cl N O2 Molecular Weight (g/mol): 301.77 Recommended Storage: +4°C SMILES: C[N+]1([O-])CC2C(C1)c3cc(Cl)ccc3Oc4ccccc24 Synonym: (3aR-trans)-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole 2-Oxide;

CAS 128949-51-9
Molecular Weight (g/mol) 301.77
InChI Formula InChI=1S/C17H16ClNO2/c1-19(20)9-14-12-4-2-3-5-16(12)21-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3
Chemical Name or Material Asenapine N-oxide
Synonym (3aR-trans)-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole 2-Oxide;
SMILES C[N+]1([O-])CC2C(C1)c3cc(Cl)ccc3Oc4ccccc24
Recommended Storage +4°C
Molecular Formula C17 H16 Cl N O2
IUPAC Name (2R,6R)-9-chloro-4-methyl-4-oxido-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
Formula Weight 301.087