8-(4-acetylthiophen-2-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-[5-(aminomethyl)thiophen-2-yl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-(1H-indazol-5-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;2-[4-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrazol-1-yl]acetamide;3-methyl-8-[5-(3-oxobutyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-pyrazolo[1,5-a]pyrimidin-6-yl-5H-benzo[b][1,4]benzoxazepin-6-one

C167H140N20O20S5 — CID 159954632

IUPAC8-(4-acetylthiophen-2-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-[5-(aminomethyl)thiophen-2-yl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-(1H-indazol-5-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;2-[4-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrazol-1-yl]acetamide;3-methyl-8-[5-(3-oxobutyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-pyrazolo[1,5-a]pyrimidin-6-yl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCC(=O)CCc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)s1.CC(=O)c1csc(-c2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)c1.Cc1ccc2c(c1)NC(=O)c1cc(-c3ccc(CN)s3)ccc1O2.Cc1ccc2c(c1)NC(=O)c1cc(-c3ccc(CN4CCNCC4)s3)ccc1O2.Cc1ccc2c(c1)NC(=O)c1cc(-c3ccc(CN4CCOCC4)s3)ccc1O2.Cc1ccc2c(c1)NC(=O)c1cc(-c3ccc4[nH]ncc4c3)ccc1O2.Cc1ccc2c(c1)NC(=O)c1cc(-c3cnc4ccnn4c3)ccc1O2.Cc1ccc2c(c1)NC(=O)c1cc(-c3cnn(CC(N)=O)c3)ccc1O2
InChIInChI=1S/C23H23N3O2S.C23H22N2O3S.C22H19NO3S.C21H15N3O2.C20H14N4O2.C20H15NO3S.C19H16N4O3.C19H16N2O2S/c1-15-2-5-21-19(12-15)25-23(27)18-13-16(3-6-20(18)28-21)22-7-4-17(29-22)14-26-10-8-24-9-11-26;1-15-2-5-21-19(12-15)24-23(26)18-13-16(3-6-20(18)28-21)22-7-4-17(29-22)14-25-8-10-27-11-9-25;1-13-3-8-20-18(11-13)23-22(25)17-12-15(5-9-19(17)26-20)21-10-7-16(27-21)6-4-14(2)24;1-12-2-6-20-18(8-12)23-21(25)16-10-14(4-7-19(16)26-20)13-3-5-17-15(9-13)11-22-24-17;1-12-2-4-18-16(8-12)23-20(25)15-9-13(3-5-17(15)26-18)14-10-21-19-6-7-22-24(19)11-14;1-11-3-5-18-16(7-11)21-20(23)15-8-13(4-6-17(15)24-18)19-9-14(10-25-19)12(2)22;1-11-2-4-17-15(6-11)22-19(25)14-7-12(3-5-16(14)26-17)13-8-21-23(9-13)10-18(20)24;1-11-2-5-17-15(8-11)21-19(22)14-9-12(3-6-16(14)23-17)18-7-4-13(10-20)24-18/h2-7,12-13,24H,8-11,14H2,1H3,(H,25,27);2-7,12-13H,8-11,14H2,1H3,(H,24,26);3,5,7-12H,4,6H2,1-2H3,(H,23,25);2-11H,1H3,(H,22,24)(H,23,25);2-11H,1H3,(H,23,25);3-10H,1-2H3,(H,21,23);2-9H,10H2,1H3,(H2,20,24)(H,22,25);2-9H,10,20H2,1H3,(H,21,22)
InChIKeyOCOCFGMNVUFZQV-UHFFFAOYSA-N
MW2907.41 g/mol
LogP36.49
Rot. Bonds19

About 8-(4-acetylthiophen-2-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-[5-(aminomethyl)thiophen-2-yl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-(1H-indazol-5-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;2-[4-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrazol-1-yl]acetamide;3-methyl-8-[5-(3-oxobutyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-pyrazolo[1,5-a]pyrimidin-6-yl-5H-benzo[b][1,4]benzoxazepin-6-one

8-(4-acetylthiophen-2-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-[5-(aminomethyl)thiophen-2-yl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-(1H-indazol-5-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;2-[4-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrazol-1-yl]acetamide;3-methyl-8-[5-(3-oxobutyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-pyrazolo[1,5-a]pyrimidin-6-yl-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 159954632) has the molecular formula C167H140N20O20S5 and a molecular weight of 2907.41 g/mol. Its IUPAC name is 8-(4-acetylthiophen-2-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-[5-(aminomethyl)thiophen-2-yl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-(1H-indazol-5-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;2-[4-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrazol-1-yl]acetamide;3-methyl-8-[5-(3-oxobutyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-pyrazolo[1,5-a]pyrimidin-6-yl-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-(4-acetylthiophen-2-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-[5-(aminomethyl)thiophen-2-yl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-(1H-indazol-5-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;2-[4-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrazol-1-yl]acetamide;3-methyl-8-[5-(3-oxobutyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-pyrazolo[1,5-a]pyrimidin-6-yl-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID159954632
Molecular FormulaC167H140N20O20S5
Molecular Weight2907.41 g/mol
Exact Mass2904.92
IUPAC Name8-(4-acetylthiophen-2-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-[5-(aminomethyl)thiophen-2-yl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-(1H-indazol-5-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;2-[4-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrazol-1-yl]acetamide;3-methyl-8-[5-(3-oxobutyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-pyrazolo[1,5-a]pyrimidin-6-yl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCC(=O)CCc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)s1.CC(=O)c1csc(-c2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)c1.Cc1ccc2c(c1)NC(=O)c1cc(-c3ccc(CN)s3)ccc1O2.Cc1ccc2c(c1)NC(=O)c1cc(-c3ccc(CN4CCNCC4)s3)ccc1O2.Cc1ccc2c(c1)NC(=O)c1cc(-c3ccc(CN4CCOCC4)s3)ccc1O2.Cc1ccc2c(c1)NC(=O)c1cc(-c3ccc4[nH]ncc4c3)ccc1O2.Cc1ccc2c(c1)NC(=O)c1cc(-c3cnc4ccnn4c3)ccc1O2.Cc1ccc2c(c1)NC(=O)c1cc(-c3cnn(CC(N)=O)c3)ccc1O2
InChIInChI=1S/C23H23N3O2S.C23H22N2O3S.C22H19NO3S.C21H15N3O2.C20H14N4O2.C20H15NO3S.C19H16N4O3.C19H16N2O2S/c1-15-2-5-21-19(12-15)25-23(27)18-13-16(3-6-20(18)28-21)22-7-4-17(29-22)14-26-10-8-24-9-11-26;1-15-2-5-21-19(12-15)24-23(26)18-13-16(3-6-20(18)28-21)22-7-4-17(29-22)14-25-8-10-27-11-9-25;1-13-3-8-20-18(11-13)23-22(25)17-12-15(5-9-19(17)26-20)21-10-7-16(27-21)6-4-14(2)24;1-12-2-6-20-18(8-12)23-21(25)16-10-14(4-7-19(16)26-20)13-3-5-17-15(9-13)11-22-24-17;1-12-2-4-18-16(8-12)23-20(25)15-9-13(3-5-17(15)26-18)14-10-21-19-6-7-22-24(19)11-14;1-11-3-5-18-16(7-11)21-20(23)15-8-13(4-6-17(15)24-18)19-9-14(10-25-19)12(2)22;1-11-2-4-17-15(6-11)22-19(25)14-7-12(3-5-16(14)26-17)13-8-21-23(9-13)10-18(20)24;1-11-2-5-17-15(8-11)21-19(22)14-9-12(3-6-16(14)23-17)18-7-4-13(10-20)24-18/h2-7,12-13,24H,8-11,14H2,1H3,(H,25,27);2-7,12-13H,8-11,14H2,1H3,(H,24,26);3,5,7-12H,4,6H2,1-2H3,(H,23,25);2-11H,1H3,(H,22,24)(H,23,25);2-11H,1H3,(H,23,25);3-10H,1-2H3,(H,21,23);2-9H,10H2,1H3,(H2,20,24)(H,22,25);2-9H,10,20H2,1H3,(H,21,22)
InChIKeyOCOCFGMNVUFZQV-UHFFFAOYSA-N
XLogP36.49
TPSA514.32 Ų
H-Bond Donors12
H-Bond Acceptors35
Rotatable Bonds19
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002907.41
LogP ≤ 536.49
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1035

Analyze 8-(4-acetylthiophen-2-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-[5-(aminomethyl)thiophen-2-yl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-(1H-indazol-5-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;2-[4-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrazol-1-yl]acetamide;3-methyl-8-[5-(3-oxobutyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-pyrazolo[1,5-a]pyrimidin-6-yl-5H-benzo[b][1,4]benzoxazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[3-[4-[3-[[3-[4-[3-[[3-(furan-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-methoxy-5-phenylphenyl]thiophen-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-methylamino]-2-methoxy-5-phenylphenyl]thiophen-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-4-methoxy-N,N-dimethylbenzamide
CID 132049840
cumene;N,N-dimethyl-4-propan-2-ylaniline;2-fluoro-4-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;1-methyl-5-propan-2-ylindole;1-methyl-4-propan-2-ylpyrazole;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-yl-1-benzofuran;5-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;5-propan-2-yl-2,3-dihydro-1-benzofuran;3-propan-2-ylfuran;2-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;6-propan-2-ylquinoline;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 157160801
3-(furan-2-yl)-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-(furan-3-yl)-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-N-methyl-3-thiophen-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-3-(1H-pyrrol-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 157554412
3-cyclopenta-1,4-dien-1-yl-N-[2-ethoxy-5-(furan-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 158204754
3-(furan-2-yl)-N-[2-methoxy-5-(2-methylpyrazol-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-(furan-2-yl)-N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(1-methylpyrrol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 158412405
N-[2-methoxy-5-(2-methylphenyl)phenyl]-3-thiophen-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[2-methoxy-5-(3-methylphenyl)phenyl]-3-thiophen-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-[4-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxy-5-phenylphenyl)-3-thiophen-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 159719080
3-(furan-2-yl)-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-(furan-3-yl)-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-3-(1H-pyrrol-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 160624768
3-cyclopenta-1,4-dien-1-yl-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-(furan-2-yl)-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-3-(1H-pyrrol-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 160780917
(2R)-9-(1-benzothiophen-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-6-(3-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-9-(1,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(4R)-N-(3-ethoxyphenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide;(4R)-4-methyl-6-[(E)-2-phenylprop-1-enyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-pyridin-4-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-quinolin-3-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 160985035
CID 161031494
CID 161031494
3-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(2-methylpyrazol-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 161402694
N-[2-methoxy-5-(2-methylphenyl)phenyl]-3-thiophen-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[2-methoxy-5-(3-methylphenyl)phenyl]-3-thiophen-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-[4-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone
CID 161850303

Frequently Asked Questions

What is the IUPAC name of 8-(4-acetylthiophen-2-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-[5-(aminomethyl)thiophen-2-yl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-(1H-indazol-5-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;2-[4-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrazol-1-yl]acetamide;3-methyl-8-[5-(3-oxobutyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-pyrazolo[1,5-a]pyrimidin-6-yl-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-(4-acetylthiophen-2-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-[5-(aminomethyl)thiophen-2-yl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-(1H-indazol-5-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;2-[4-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrazol-1-yl]acetamide;3-methyl-8-[5-(3-oxobutyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-pyrazolo[1,5-a]pyrimidin-6-yl-5H-benzo[b][1,4]benzoxazepin-6-one (CID 159954632) is 8-(4-acetylthiophen-2-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-[5-(aminomethyl)thiophen-2-yl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-(1H-indazol-5-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;2-[4-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrazol-1-yl]acetamide;3-methyl-8-[5-(3-oxobutyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-pyrazolo[1,5-a]pyrimidin-6-yl-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-(4-acetylthiophen-2-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-[5-(aminomethyl)thiophen-2-yl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-(1H-indazol-5-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;2-[4-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrazol-1-yl]acetamide;3-methyl-8-[5-(3-oxobutyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-pyrazolo[1,5-a]pyrimidin-6-yl-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-(4-acetylthiophen-2-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-[5-(aminomethyl)thiophen-2-yl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-(1H-indazol-5-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;2-[4-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrazol-1-yl]acetamide;3-methyl-8-[5-(3-oxobutyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-pyrazolo[1,5-a]pyrimidin-6-yl-5H-benzo[b][1,4]benzoxazepin-6-one is CC(=O)CCc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)s1.CC(=O)c1csc(-c2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)c1.Cc1ccc2c(c1)NC(=O)c1cc(-c3ccc(CN)s3)ccc1O2.Cc1ccc2c(c1)NC(=O)c1cc(-c3ccc(CN4CCNCC4)s3)ccc1O2.Cc1ccc2c(c1)NC(=O)c1cc(-c3ccc(CN4CCOCC4)s3)ccc1O2.Cc1ccc2c(c1)NC(=O)c1cc(-c3ccc4[nH]ncc4c3)ccc1O2.Cc1ccc2c(c1)NC(=O)c1cc(-c3cnc4ccnn4c3)ccc1O2.Cc1ccc2c(c1)NC(=O)c1cc(-c3cnn(CC(N)=O)c3)ccc1O2.
What is the InChIKey of 8-(4-acetylthiophen-2-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-[5-(aminomethyl)thiophen-2-yl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-(1H-indazol-5-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;2-[4-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrazol-1-yl]acetamide;3-methyl-8-[5-(3-oxobutyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-pyrazolo[1,5-a]pyrimidin-6-yl-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is OCOCFGMNVUFZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S.C23H22N2O3S.C22H19NO3S.C21H15N3O2.C20H14N4O2.C20H15NO3S.C19H16N4O3.C19H16N2O2S/c1-15-2-5-21-19(12-15)25-23(27)18-13-16(3-6-20(18)28-21)22-7-4-17(29-22)14-26-10-8-24-9-11-26;1-15-2-5-21-19(12-15)24-23(26)18-13-16(3-6-20(18)28-21)22-7-4-17(29-22)14-25-8-10-27-11-9-25;1-13-3-8-20-18(11-13)23-22(25)17-12-15(5-9-19(17)26-20)21-10-7-16(27-21)6-4-14(2)24;1-12-2-6-20-18(8-12)23-21(25)16-10-14(4-7-19(16)26-20)13-3-5-17-15(9-13)11-22-24-17;1-12-2-4-18-16(8-12)23-20(25)15-9-13(3-5-17(15)26-18)14-10-21-19-6-7-22-24(19)11-14;1-11-3-5-18-16(7-11)21-20(23)15-8-13(4-6-17(15)24-18)19-9-14(10-25-19)12(2)22;1-11-2-4-17-15(6-11)22-19(25)14-7-12(3-5-16(14)26-17)13-8-21-23(9-13)10-18(20)24;1-11-2-5-17-15(8-11)21-19(22)14-9-12(3-6-16(14)23-17)18-7-4-13(10-20)24-18/h2-7,12-13,24H,8-11,14H2,1H3,(H,25,27);2-7,12-13H,8-11,14H2,1H3,(H,24,26);3,5,7-12H,4,6H2,1-2H3,(H,23,25);2-11H,1H3,(H,22,24)(H,23,25);2-11H,1H3,(H,23,25);3-10H,1-2H3,(H,21,23);2-9H,10H2,1H3,(H2,20,24)(H,22,25);2-9H,10,20H2,1H3,(H,21,22).
What are the key properties of 8-(4-acetylthiophen-2-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-[5-(aminomethyl)thiophen-2-yl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-(1H-indazol-5-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;2-[4-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrazol-1-yl]acetamide;3-methyl-8-[5-(3-oxobutyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-pyrazolo[1,5-a]pyrimidin-6-yl-5H-benzo[b][1,4]benzoxazepin-6-one?
8-(4-acetylthiophen-2-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-[5-(aminomethyl)thiophen-2-yl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-(1H-indazol-5-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;2-[4-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrazol-1-yl]acetamide;3-methyl-8-[5-(3-oxobutyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-pyrazolo[1,5-a]pyrimidin-6-yl-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 2907.41 g/mol, XLogP of 36.49, 19 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-acetylthiophen-2-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-[5-(aminomethyl)thiophen-2-yl]-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;8-(1H-indazol-5-yl)-3-methyl-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;2-[4-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrazol-1-yl]acetamide;3-methyl-8-[5-(3-oxobutyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-[5-(piperazin-1-ylmethyl)thiophen-2-yl]-5H-benzo[b][1,4]benzoxazepin-6-one;3-methyl-8-pyrazolo[1,5-a]pyrimidin-6-yl-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 159954632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).