(6S)-N-(4-methoxyphenyl)-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide

C27H25N3O3 — CID 40990409

IUPAC(6S)-N-(4-methoxyphenyl)-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C27H25N3O3/c1-33-20-16-14-19(15-17-20)28-27(32)30-23-12-6-5-10-21(23)29-22-11-7-13-24(31)25(22)26(30)18-8-3-2-4-9-18/h2-6,8-10,12,14-17,26,29H,7,11,13H2,1H3,(H,28,32)/t26-/m0/s1
InChIKeyJPLOWEVPXSUXRA-SANMLTNESA-N
MW439.52 g/mol
LogP5.91
Rot. Bonds3

About (6S)-N-(4-methoxyphenyl)-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide

(6S)-N-(4-methoxyphenyl)-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide (PubChem CID 40990409) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is (6S)-N-(4-methoxyphenyl)-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(6S)-N-(4-methoxyphenyl)-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
PubChem CID40990409
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name(6S)-N-(4-methoxyphenyl)-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C27H25N3O3/c1-33-20-16-14-19(15-17-20)28-27(32)30-23-12-6-5-10-21(23)29-22-11-7-13-24(31)25(22)26(30)18-8-3-2-4-9-18/h2-6,8-10,12,14-17,26,29H,7,11,13H2,1H3,(H,28,32)/t26-/m0/s1
InChIKeyJPLOWEVPXSUXRA-SANMLTNESA-N
XLogP5.91
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S)-N-(4-methoxyphenyl)-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide with MolForge

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Related Compounds

(6S)-5-benzoyl-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1335836
(6S)-6-(4-chlorophenyl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990377
(6S)-5-acetyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 713119
N-(3,5-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 46366930
(6R)-5-[(4-methoxyphenyl)methyl]-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40990398
(6S)-N-(4-ethoxyphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732967
5-(2-methylpropanoyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 22330329
(6R)-5-(cyclohexanecarbonyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40990391
(6S)-N-(2,4-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92719674
(6R)-N-(2,4-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92719673
6-(4-methoxyphenyl)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 50811268
N-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-7-oxo-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 3302677

Frequently Asked Questions

What is the IUPAC name of (6S)-N-(4-methoxyphenyl)-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (6S)-N-(4-methoxyphenyl)-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide (CID 40990409) is (6S)-N-(4-methoxyphenyl)-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (6S)-N-(4-methoxyphenyl)-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (6S)-N-(4-methoxyphenyl)-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is COc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (6S)-N-(4-methoxyphenyl)-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The InChIKey is JPLOWEVPXSUXRA-SANMLTNESA-N. The full InChI is InChI=1S/C27H25N3O3/c1-33-20-16-14-19(15-17-20)28-27(32)30-23-12-6-5-10-21(23)29-22-11-7-13-24(31)25(22)26(30)18-8-3-2-4-9-18/h2-6,8-10,12,14-17,26,29H,7,11,13H2,1H3,(H,28,32)/t26-/m0/s1.
What are the key properties of (6S)-N-(4-methoxyphenyl)-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
(6S)-N-(4-methoxyphenyl)-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 5.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-(4-methoxyphenyl)-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 40990409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).