9-(3,4-dimethoxyphenyl)-6-(2-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C28H28N2O3 — CID 2894865

IUPAC9-(3,4-dimethoxyphenyl)-6-(2-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccccc2C)cc1OC
InChIInChI=1S/C28H28N2O3/c1-17-8-4-5-9-20(17)28-27-23(29-21-10-6-7-11-22(21)30-28)14-19(15-24(27)31)18-12-13-25(32-2)26(16-18)33-3/h4-13,16,19,28-30H,14-15H2,1-3H3
InChIKeyBXJTUGWLCUHXTK-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.99
Rot. Bonds4

About 9-(3,4-dimethoxyphenyl)-6-(2-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-(3,4-dimethoxyphenyl)-6-(2-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2894865) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-6-(2-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(3,4-dimethoxyphenyl)-6-(2-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2894865
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name9-(3,4-dimethoxyphenyl)-6-(2-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccccc2C)cc1OC
InChIInChI=1S/C28H28N2O3/c1-17-8-4-5-9-20(17)28-27-23(29-21-10-6-7-11-22(21)30-28)14-19(15-24(27)31)18-12-13-25(32-2)26(16-18)33-3/h4-13,16,19,28-30H,14-15H2,1-3H3
InChIKeyBXJTUGWLCUHXTK-UHFFFAOYSA-N
XLogP5.99
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-(3,4-dimethoxyphenyl)-6-(2-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[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

Related Compounds

6-(2-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2866356
6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2841629
2-methoxy-4-(3,3,7,8-tetramethyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)phenyl acetate
CID 3131377
9,9-dimethyl-6-(2,3,4-trimethoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2879183
11-(4-ethoxy-3-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3131421
4-(3,4-dimethoxybenzylamino)-N-(2-aminophenyl)benzamide
CID 22478837
Cds1_004056
CID 2841632
11-(3-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2867648
6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2841540
11-(4-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2841626
3,3-dimethyl-11-(3,4,5-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2864948
3-(1,3-benzodioxol-5-yl)-11-[4-(trifluoromethyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3149724

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxyphenyl)-6-(2-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(3,4-dimethoxyphenyl)-6-(2-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2894865) is 9-(3,4-dimethoxyphenyl)-6-(2-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(3,4-dimethoxyphenyl)-6-(2-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(3,4-dimethoxyphenyl)-6-(2-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccccc2C)cc1OC.
What is the InChIKey of 9-(3,4-dimethoxyphenyl)-6-(2-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is BXJTUGWLCUHXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-17-8-4-5-9-20(17)28-27-23(29-21-10-6-7-11-22(21)30-28)14-19(15-24(27)31)18-12-13-25(32-2)26(16-18)33-3/h4-13,16,19,28-30H,14-15H2,1-3H3.
What are the key properties of 9-(3,4-dimethoxyphenyl)-6-(2-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(3,4-dimethoxyphenyl)-6-(2-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 440.54 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethoxyphenyl)-6-(2-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2894865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).