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

C32H28N2O2 — CID 2886108

IUPAC6-phenyl-9-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccccc2OCc2ccccc2)CC2=C1C(c1ccccc1)Nc1ccccc1N2
InChIInChI=1S/C32H28N2O2/c35-29-20-24(25-15-7-10-18-30(25)36-21-22-11-3-1-4-12-22)19-28-31(29)32(23-13-5-2-6-14-23)34-27-17-9-8-16-26(27)33-28/h1-18,24,32-34H,19-21H2
InChIKeyPTYLEWOCZHBIRJ-UHFFFAOYSA-N
MW472.59 g/mol
LogP7.25
Rot. Bonds5

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

6-phenyl-9-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2886108) has the molecular formula C32H28N2O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 6-phenyl-9-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-phenyl-9-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2886108
Molecular FormulaC32H28N2O2
Molecular Weight472.59 g/mol
Exact Mass472.22
IUPAC Name6-phenyl-9-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccccc2OCc2ccccc2)CC2=C1C(c1ccccc1)Nc1ccccc1N2
InChIInChI=1S/C32H28N2O2/c35-29-20-24(25-15-7-10-18-30(25)36-21-22-11-3-1-4-12-22)19-28-31(29)32(23-13-5-2-6-14-23)34-27-17-9-8-16-26(27)33-28/h1-18,24,32-34H,19-21H2
InChIKeyPTYLEWOCZHBIRJ-UHFFFAOYSA-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

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

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Related Compounds

(6S,9S)-6-phenyl-9-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51449546
(6S,9R)-9-phenyl-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084351
(6S,9S)-9-(4-chlorophenyl)-6-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084464
9-(2-chlorophenyl)-6-(4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063092
(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
6-(4-hydroxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063745
(6R,9S)-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51450302
9-(2-methoxyphenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6499244
6-(2-ethoxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063686
(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,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
9-(4-ethylphenyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062215

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-9-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-phenyl-9-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2886108) is 6-phenyl-9-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-phenyl-9-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-phenyl-9-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccccc2OCc2ccccc2)CC2=C1C(c1ccccc1)Nc1ccccc1N2.
What is the InChIKey of 6-phenyl-9-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is PTYLEWOCZHBIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O2/c35-29-20-24(25-15-7-10-18-30(25)36-21-22-11-3-1-4-12-22)19-28-31(29)32(23-13-5-2-6-14-23)34-27-17-9-8-16-26(27)33-28/h1-18,24,32-34H,19-21H2.
What are the key properties of 6-phenyl-9-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-phenyl-9-(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 6-phenyl-9-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2886108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).