6-(4-methoxyphenyl)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide

C30H31N3O3 — CID 50811268

IUPAC6-(4-methoxyphenyl)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C30H31N3O3/c1-19-9-5-6-10-22(19)32-29(35)33-25-12-8-7-11-23(25)31-24-17-30(2,3)18-26(34)27(24)28(33)20-13-15-21(36-4)16-14-20/h5-16,28,31H,17-18H2,1-4H3,(H,32,35)
InChIKeyPSTYGNJMEYYHTE-UHFFFAOYSA-N
MW481.60 g/mol
LogP6.85
Rot. Bonds3

About 6-(4-methoxyphenyl)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide

6-(4-methoxyphenyl)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide (PubChem CID 50811268) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
PubChem CID50811268
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name6-(4-methoxyphenyl)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C30H31N3O3/c1-19-9-5-6-10-22(19)32-29(35)33-25-12-8-7-11-23(25)31-24-17-30(2,3)18-26(34)27(24)28(33)20-13-15-21(36-4)16-14-20/h5-16,28,31H,17-18H2,1-4H3,(H,32,35)
InChIKeyPSTYGNJMEYYHTE-UHFFFAOYSA-N
XLogP6.85
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(4-methoxyphenyl)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of 6-(4-methoxyphenyl)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide (CID 50811268) is 6-(4-methoxyphenyl)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for 6-(4-methoxyphenyl)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for 6-(4-methoxyphenyl)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide is COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Nc2ccccc2C)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?
The InChIKey is PSTYGNJMEYYHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-19-9-5-6-10-22(19)32-29(35)33-25-12-8-7-11-23(25)31-24-17-30(2,3)18-26(34)27(24)28(33)20-13-15-21(36-4)16-14-20/h5-16,28,31H,17-18H2,1-4H3,(H,32,35).
What are the key properties of 6-(4-methoxyphenyl)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?
6-(4-methoxyphenyl)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 6.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 50811268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).