7-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-phenyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

C39H32N6O3 — CID 159526331

IUPAC7-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-phenyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESCOc1ccc(-c2cc(C#N)cc3cc4n(c23)CCCNC4=O)cc1.N#Cc1cc(-c2ccccc2)c2c(c1)cc1n2CCCNC1=O
InChIInChI=1S/C20H17N3O2.C19H15N3O/c1-25-16-5-3-14(4-6-16)17-10-13(12-21)9-15-11-18-20(24)22-7-2-8-23(18)19(15)17;20-12-13-9-15-11-17-19(23)21-7-4-8-22(17)18(15)16(10-13)14-5-2-1-3-6-14/h3-6,9-11H,2,7-8H2,1H3,(H,22,24);1-3,5-6,9-11H,4,7-8H2,(H,21,23)
InChIKeyMCKRWVAAHYZFBR-UHFFFAOYSA-N
MW632.72 g/mol
LogP6.64
Rot. Bonds3

About 7-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-phenyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

7-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-phenyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (PubChem CID 159526331) has the molecular formula C39H32N6O3 and a molecular weight of 632.72 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-phenyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-phenyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
PubChem CID159526331
Molecular FormulaC39H32N6O3
Molecular Weight632.72 g/mol
Exact Mass632.25
IUPAC Name7-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-phenyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESCOc1ccc(-c2cc(C#N)cc3cc4n(c23)CCCNC4=O)cc1.N#Cc1cc(-c2ccccc2)c2c(c1)cc1n2CCCNC1=O
InChIInChI=1S/C20H17N3O2.C19H15N3O/c1-25-16-5-3-14(4-6-16)17-10-13(12-21)9-15-11-18-20(24)22-7-2-8-23(18)19(15)17;20-12-13-9-15-11-17-19(23)21-7-4-8-22(17)18(15)16(10-13)14-5-2-1-3-6-14/h3-6,9-11H,2,7-8H2,1H3,(H,22,24);1-3,5-6,9-11H,4,7-8H2,(H,21,23)
InChIKeyMCKRWVAAHYZFBR-UHFFFAOYSA-N
XLogP6.64
TPSA124.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-phenyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile with MolForge

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Related Compounds

5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxy-5-methylphenyl)methyl]indole-2-carboxamide
CID 24890180
3-cyano-1-[(3-methoxyphenyl)methyl]-7-methyl-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 11442160
9-Fluoro-7-(4-methoxy-phenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 73334818
6-(4-Methoxyphenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 90036215
N-(4-methoxybenzyl)-1,5-dimethyl-1H-indole-2-carboxamide
CID 7346145
N-[(1R)-1-(3-methoxyphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 91819664
1-{[({[2-(4-methoxyphenyl)ethyl]carbamoyl}methyl)({[(2-phenylcyclopropyl)carbamoyl]methyl})carbamoyl]methyl}-N-[(1S,2S)-2-[(1-{[({[2-(4-methoxyphenyl)ethyl]carbamoyl}methyl)({[(2-phenylcyclopropyl)carbamoyl]methyl})carbamoyl]methyl}-1H-indole-2-)amido]cyclohexyl]-1H-indole-2-carboxamide
CID 24860333
2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H-pyrrolo[3,4-b]indol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 16022933
N-(2-Ethyl-6-methylphenyl)-2-[1-(4-methoxyphenyl)-4-methyl-3-oxo-1H,2H,3H,4H-pyrrolo[3,4-B]indol-2-YL]acetamide
CID 16022934
1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethyl]amino]-2-oxoethyl]-N-[(1S,2S)-2-[[1-[2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-[[(1R,2S)-2-phenylcyclopropyl]amino]ethyl]amino]-2-oxoethyl]indole-2-carbonyl]amino]cyclohexyl]indole-2-carboxamide
CID 44450236
10-[[4-(4-methoxyphenyl)phenyl]methyl]-3,4-dihydro-2H-azepino[3,4-b]indole-1,5-dione
CID 53357982
N-(3-methoxyphenyl)-2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)acetamide;2-oxo-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 22720191

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-phenyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The IUPAC name of 7-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-phenyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (CID 159526331) is 7-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-phenyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.
What is the SMILES notation for 7-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-phenyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The canonical SMILES for 7-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-phenyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is COc1ccc(-c2cc(C#N)cc3cc4n(c23)CCCNC4=O)cc1.N#Cc1cc(-c2ccccc2)c2c(c1)cc1n2CCCNC1=O.
What is the InChIKey of 7-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-phenyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The InChIKey is MCKRWVAAHYZFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2.C19H15N3O/c1-25-16-5-3-14(4-6-16)17-10-13(12-21)9-15-11-18-20(24)22-7-2-8-23(18)19(15)17;20-12-13-9-15-11-17-19(23)21-7-4-8-22(17)18(15)16(10-13)14-5-2-1-3-6-14/h3-6,9-11H,2,7-8H2,1H3,(H,22,24);1-3,5-6,9-11H,4,7-8H2,(H,21,23).
What are the key properties of 7-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-phenyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
7-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-phenyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile has a molecular weight of 632.72 g/mol, XLogP of 6.64, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-phenyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is sourced from PubChem (CID 159526331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).