(6S,9R)-6-(4-methoxyphenyl)-9-phenyl-5-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C29H30N2O2 — CID 41078794

IUPAC(6S,9R)-6-(4-methoxyphenyl)-9-phenyl-5-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCCN1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C29H30N2O2/c1-3-17-31-26-12-8-7-11-24(26)30-25-18-22(20-9-5-4-6-10-20)19-27(32)28(25)29(31)21-13-15-23(33-2)16-14-21/h4-16,22,29-30H,3,17-19H2,1-2H3/t22-,29+/m1/s1
InChIKeyIVLPLGXVTUYFOW-MNNSJKJDSA-N
MW438.57 g/mol
LogP6.48
Rot. Bonds5

About (6S,9R)-6-(4-methoxyphenyl)-9-phenyl-5-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6S,9R)-6-(4-methoxyphenyl)-9-phenyl-5-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 41078794) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is (6S,9R)-6-(4-methoxyphenyl)-9-phenyl-5-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9R)-6-(4-methoxyphenyl)-9-phenyl-5-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID41078794
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name(6S,9R)-6-(4-methoxyphenyl)-9-phenyl-5-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCCN1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C29H30N2O2/c1-3-17-31-26-12-8-7-11-24(26)30-25-18-22(20-9-5-4-6-10-20)19-27(32)28(25)29(31)21-13-15-23(33-2)16-14-21/h4-16,22,29-30H,3,17-19H2,1-2H3/t22-,29+/m1/s1
InChIKeyIVLPLGXVTUYFOW-MNNSJKJDSA-N
XLogP6.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S,9R)-6-(4-methoxyphenyl)-9-phenyl-5-propyl-8,9,10,11-tetrahydro-6H-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

Related Compounds

(6R,9S)-5-benzyl-6-(4-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40603068
(6R,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 26779122
(6S,9R)-5-acetyl-6,9-bis(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1080885
(6R,9S)-5-hexanoyl-9-(4-methoxyphenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41068725
(6S,9R)-5-hexanoyl-6-(4-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40994866
(6S,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 27847801
(6S,9R)-5-acetyl-6-(4-fluorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1389511
(6S,9R)-5-acetyl-6-(4-methoxyphenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493090
methyl 4-[(6R,9S)-9-(4-methoxyphenyl)-7-oxo-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1426255
(6R,9S)-5-acetyl-6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1410286
(6S,9S)-5-benzoyl-6-(4-methoxyphenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 51461337
9-(furan-2-yl)-5-[(4-methoxyphenyl)methyl]-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 16645965

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-6-(4-methoxyphenyl)-9-phenyl-5-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9R)-6-(4-methoxyphenyl)-9-phenyl-5-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 41078794) is (6S,9R)-6-(4-methoxyphenyl)-9-phenyl-5-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9R)-6-(4-methoxyphenyl)-9-phenyl-5-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9R)-6-(4-methoxyphenyl)-9-phenyl-5-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCCN1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (6S,9R)-6-(4-methoxyphenyl)-9-phenyl-5-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is IVLPLGXVTUYFOW-MNNSJKJDSA-N. The full InChI is InChI=1S/C29H30N2O2/c1-3-17-31-26-12-8-7-11-24(26)30-25-18-22(20-9-5-4-6-10-20)19-27(32)28(25)29(31)21-13-15-23(33-2)16-14-21/h4-16,22,29-30H,3,17-19H2,1-2H3/t22-,29+/m1/s1.
What are the key properties of (6S,9R)-6-(4-methoxyphenyl)-9-phenyl-5-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6S,9R)-6-(4-methoxyphenyl)-9-phenyl-5-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 438.57 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-6-(4-methoxyphenyl)-9-phenyl-5-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 41078794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).