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

C32H28N2O2 — CID 7084351

IUPAC(6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccccc1OCc1ccccc1)Nc1ccccc1N2
InChIInChI=1S/C32H28N2O2/c35-29-20-24(23-13-5-2-6-14-23)19-28-31(29)32(34-27-17-9-8-16-26(27)33-28)25-15-7-10-18-30(25)36-21-22-11-3-1-4-12-22/h1-18,24,32-34H,19-21H2/t24-,32+/m1/s1
InChIKeyVDBAIGLFWBMIKT-QNLPTKCRSA-N
MW472.59 g/mol
LogP7.25
Rot. Bonds5

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

(6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 7084351) has the molecular formula C32H28N2O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is (6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID7084351
Molecular FormulaC32H28N2O2
Molecular Weight472.59 g/mol
Exact Mass472.22
IUPAC Name(6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccccc1OCc1ccccc1)Nc1ccccc1N2
InChIInChI=1S/C32H28N2O2/c35-29-20-24(23-13-5-2-6-14-23)19-28-31(29)32(34-27-17-9-8-16-26(27)33-28)25-15-7-10-18-30(25)36-21-22-11-3-1-4-12-22/h1-18,24,32-34H,19-21H2/t24-,32+/m1/s1
InChIKeyVDBAIGLFWBMIKT-QNLPTKCRSA-N
XLogP7.25
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6S,9S)-9-(4-chlorophenyl)-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084464
(6S,9S)-6-phenyl-9-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51449546
6-phenyl-9-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2886108
(6S,9S)-6-(2-phenylmethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94479977
9-(4-fluorophenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061180
(6S,9R)-6-(2-ethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1011569
(6R,9S)-6-(2-butoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41222083
9-[4-(dimethylamino)phenyl]-6-(2-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17065140
(6S,9S)-6-naphthalen-1-yl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7093234
(6R,9R)-6-(2-butoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7092464
9-(4-ethylphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062215
9-(4-ethoxyphenyl)-6-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061402

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 7084351) is (6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccccc1OCc1ccccc1)Nc1ccccc1N2.
What is the InChIKey of (6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is VDBAIGLFWBMIKT-QNLPTKCRSA-N. The full InChI is InChI=1S/C32H28N2O2/c35-29-20-24(23-13-5-2-6-14-23)19-28-31(29)32(34-27-17-9-8-16-26(27)33-28)25-15-7-10-18-30(25)36-21-22-11-3-1-4-12-22/h1-18,24,32-34H,19-21H2/t24-,32+/m1/s1.
What are the key properties of (6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 472.59 g/mol, XLogP of 7.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7084351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).