9-(4-ethoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C31H28N2O2 — CID 17063363

IUPAC9-(4-ethoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cccc3ccccc23)cc1
InChIInChI=1S/C31H28N2O2/c1-2-35-23-16-14-20(15-17-23)22-18-28-30(29(34)19-22)31(33-27-13-6-5-12-26(27)32-28)25-11-7-9-21-8-3-4-10-24(21)25/h3-17,22,31-33H,2,18-19H2,1H3
InChIKeyGRHIBUKBEHZRLZ-UHFFFAOYSA-N
MW460.58 g/mol
LogP7.22
Rot. Bonds4

About 9-(4-ethoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-(4-ethoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17063363) has the molecular formula C31H28N2O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 9-(4-ethoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(4-ethoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17063363
Molecular FormulaC31H28N2O2
Molecular Weight460.58 g/mol
Exact Mass460.22
IUPAC Name9-(4-ethoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cccc3ccccc23)cc1
InChIInChI=1S/C31H28N2O2/c1-2-35-23-16-14-20(15-17-23)22-18-28-30(29(34)19-22)31(33-27-13-6-5-12-26(27)32-28)25-11-7-9-21-8-3-4-10-24(21)25/h3-17,22,31-33H,2,18-19H2,1H3
InChIKeyGRHIBUKBEHZRLZ-UHFFFAOYSA-N
XLogP7.22
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 9-(4-ethoxyphenyl)-6-naphthalen-1-yl-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-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064894
9-(4-ethoxyphenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064245
(6S,9S)-6-naphthalen-1-yl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7093234
9-(4-ethoxyphenyl)-6-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061402
(6S,9R)-6-(2-ethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1011569
9-(4-ethoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062757
9-(3-methoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064722
6-(2,3-dimethoxyphenyl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064267
6-(3-methoxy-2-propoxyphenyl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063831
9-(4-ethoxyphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063202
6-(2-ethoxy-3-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062420
6-(4-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064282

Frequently Asked Questions

What is the IUPAC name of 9-(4-ethoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(4-ethoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17063363) is 9-(4-ethoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(4-ethoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(4-ethoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cccc3ccccc23)cc1.
What is the InChIKey of 9-(4-ethoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is GRHIBUKBEHZRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O2/c1-2-35-23-16-14-20(15-17-23)22-18-28-30(29(34)19-22)31(33-27-13-6-5-12-26(27)32-28)25-11-7-9-21-8-3-4-10-24(21)25/h3-17,22,31-33H,2,18-19H2,1H3.
What are the key properties of 9-(4-ethoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(4-ethoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 460.58 g/mol, XLogP of 7.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17063363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).