9-(4-propan-2-yloxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C31H34N2O2 — CID 17064773

IUPAC9-(4-propan-2-yloxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(C)Oc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C31H34N2O2/c1-19(2)21-9-11-23(12-10-21)31-30-28(32-26-7-5-6-8-27(26)33-31)17-24(18-29(30)34)22-13-15-25(16-14-22)35-20(3)4/h5-16,19-20,24,31-33H,17-18H2,1-4H3
InChIKeyMYMWCCQJBSJGQH-UHFFFAOYSA-N
MW466.63 g/mol
LogP7.58
Rot. Bonds5

About 9-(4-propan-2-yloxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-(4-propan-2-yloxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17064773) has the molecular formula C31H34N2O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 9-(4-propan-2-yloxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(4-propan-2-yloxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17064773
Molecular FormulaC31H34N2O2
Molecular Weight466.63 g/mol
Exact Mass466.26
IUPAC Name9-(4-propan-2-yloxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(C)Oc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C31H34N2O2/c1-19(2)21-9-11-23(12-10-21)31-30-28(32-26-7-5-6-8-27(26)33-31)17-24(18-29(30)34)22-13-15-25(16-14-22)35-20(3)4/h5-16,19-20,24,31-33H,17-18H2,1-4H3
InChIKeyMYMWCCQJBSJGQH-UHFFFAOYSA-N
XLogP7.58
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 9-(4-propan-2-yloxyphenyl)-6-(4-propan-2-ylphenyl)-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

9-phenyl-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3713196
9-(4-tert-butylphenyl)-6-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17065069
6-(3-bromo-4-fluorophenyl)-9-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061441
9-(4-propan-2-yloxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064246
(6R,9R)-6-(4-propan-2-ylphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1050988
6-(4-butan-2-yloxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063861
(6R,9S)-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357979
(6R,9R)-9-(4-methoxyphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1366346
6-(5-bromo-2-fluorophenyl)-9-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063614
9-(4-propan-2-yloxyphenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064347
6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061536
9-(4-methoxyphenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064996

Frequently Asked Questions

What is the IUPAC name of 9-(4-propan-2-yloxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(4-propan-2-yloxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17064773) is 9-(4-propan-2-yloxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(4-propan-2-yloxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(4-propan-2-yloxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CC(C)Oc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 9-(4-propan-2-yloxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is MYMWCCQJBSJGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O2/c1-19(2)21-9-11-23(12-10-21)31-30-28(32-26-7-5-6-8-27(26)33-31)17-24(18-29(30)34)22-13-15-25(16-14-22)35-20(3)4/h5-16,19-20,24,31-33H,17-18H2,1-4H3.
What are the key properties of 9-(4-propan-2-yloxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(4-propan-2-yloxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 466.63 g/mol, XLogP of 7.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-propan-2-yloxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17064773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).