9,9-dimethyl-6-(2-methylphenyl)-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one

C22H22N2O — CID 13499133

IUPAC9,9-dimethyl-6-(2-methylphenyl)-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccccc1C1=Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H22N2O/c1-14-8-4-5-9-15(14)21-20-18(12-22(2,3)13-19(20)25)23-16-10-6-7-11-17(16)24-21/h4-11,23H,12-13H2,1-3H3
InChIKeyNDVVNGHRFCMKLV-UHFFFAOYSA-N
MW330.43 g/mol
LogP5.18
Rot. Bonds1

About 9,9-dimethyl-6-(2-methylphenyl)-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one

9,9-dimethyl-6-(2-methylphenyl)-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 13499133) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is 9,9-dimethyl-6-(2-methylphenyl)-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9,9-dimethyl-6-(2-methylphenyl)-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID13499133
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name9,9-dimethyl-6-(2-methylphenyl)-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccccc1C1=Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H22N2O/c1-14-8-4-5-9-15(14)21-20-18(12-22(2,3)13-19(20)25)23-16-10-6-7-11-17(16)24-21/h4-11,23H,12-13H2,1-3H3
InChIKeyNDVVNGHRFCMKLV-UHFFFAOYSA-N
XLogP5.18
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9,9-dimethyl-6-(2-methylphenyl)-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one 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 9,9-dimethyl-6-(2-methylphenyl)-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9,9-dimethyl-6-(2-methylphenyl)-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one (CID 13499133) is 9,9-dimethyl-6-(2-methylphenyl)-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9,9-dimethyl-6-(2-methylphenyl)-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9,9-dimethyl-6-(2-methylphenyl)-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one is Cc1ccccc1C1=Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 9,9-dimethyl-6-(2-methylphenyl)-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is NDVVNGHRFCMKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O/c1-14-8-4-5-9-15(14)21-20-18(12-22(2,3)13-19(20)25)23-16-10-6-7-11-17(16)24-21/h4-11,23H,12-13H2,1-3H3.
What are the key properties of 9,9-dimethyl-6-(2-methylphenyl)-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one?
9,9-dimethyl-6-(2-methylphenyl)-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 330.43 g/mol, XLogP of 5.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-6-(2-methylphenyl)-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 13499133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).