(6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C35H32N2O3 — CID 27838833

IUPAC(6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCc1ccccc1
InChIInChI=1S/C35H32N2O3/c1-2-33(39)37-30-19-11-10-18-28(30)36-29-21-26(25-15-7-4-8-16-25)22-31(38)34(29)35(37)27-17-9-12-20-32(27)40-23-24-13-5-3-6-14-24/h3-20,26,35-36H,2,21-23H2,1H3/t26-,35+/m1/s1
InChIKeyKFWHLJAZLWQBRL-IJAHGLKVSA-N
MW528.65 g/mol
LogP7.58
Rot. Bonds6

About (6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 27838833) has the molecular formula C35H32N2O3 and a molecular weight of 528.65 g/mol. Its IUPAC name is (6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID27838833
Molecular FormulaC35H32N2O3
Molecular Weight528.65 g/mol
Exact Mass528.24
IUPAC Name(6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCc1ccccc1
InChIInChI=1S/C35H32N2O3/c1-2-33(39)37-30-19-11-10-18-28(30)36-29-21-26(25-15-7-4-8-16-25)22-31(38)34(29)35(37)27-17-9-12-20-32(27)40-23-24-13-5-3-6-14-24/h3-20,26,35-36H,2,21-23H2,1H3/t26-,35+/m1/s1
InChIKeyKFWHLJAZLWQBRL-IJAHGLKVSA-N
XLogP7.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3134415
(6S,9R)-6-phenyl-9-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40838389
(6S,9S)-5-benzoyl-9-phenyl-6-(2-phenylmethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733064
(6R,9R)-5-benzoyl-9-phenyl-6-(2-phenylmethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733065
9,9-dimethyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3130507
(6R,9S)-9-(4-methoxyphenyl)-5-propanoyl-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41019592
9-(4-methylphenyl)-6-(4-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3328728
(6S,9R)-6-phenyl-9-(2-phenylmethoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733705
(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,9S)-6-(4-chlorophenyl)-9-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1386875
(6R,9R)-6-(4-chlorophenyl)-9-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1386872
(6R,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-(2-propoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733048

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 27838833) is (6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCc1ccccc1.
What is the InChIKey of (6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is KFWHLJAZLWQBRL-IJAHGLKVSA-N. The full InChI is InChI=1S/C35H32N2O3/c1-2-33(39)37-30-19-11-10-18-28(30)36-29-21-26(25-15-7-4-8-16-25)22-31(38)34(29)35(37)27-17-9-12-20-32(27)40-23-24-13-5-3-6-14-24/h3-20,26,35-36H,2,21-23H2,1H3/t26-,35+/m1/s1.
What are the key properties of (6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 528.65 g/mol, XLogP of 7.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 27838833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).