6,9-diphenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C25H22N2O — CID 625825

IUPAC6,9-diphenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccccc2)CC2=C1C(c1ccccc1)Nc1ccccc1N2
InChIInChI=1S/C25H22N2O/c28-23-16-19(17-9-3-1-4-10-17)15-22-24(23)25(18-11-5-2-6-12-18)27-21-14-8-7-13-20(21)26-22/h1-14,19,25-27H,15-16H2
InChIKeyCDXSQFDGKAZEGS-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.67
Rot. Bonds2

About 6,9-diphenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6,9-diphenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 625825) has the molecular formula C25H22N2O and a molecular weight of 366.46 g/mol. Its IUPAC name is 6,9-diphenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6,9-diphenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID625825
Molecular FormulaC25H22N2O
Molecular Weight366.46 g/mol
Exact Mass366.17
IUPAC Name6,9-diphenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccccc2)CC2=C1C(c1ccccc1)Nc1ccccc1N2
InChIInChI=1S/C25H22N2O/c28-23-16-19(17-9-3-1-4-10-17)15-22-24(23)25(18-11-5-2-6-12-18)27-21-14-8-7-13-20(21)26-22/h1-14,19,25-27H,15-16H2
InChIKeyCDXSQFDGKAZEGS-UHFFFAOYSA-N
XLogP5.67
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6,9-diphenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Launch Full Analysis

Related Compounds

11-(4-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2885983
3-[(2-Aminophenyl)amino]-5-[4-(dimethylamino)phenyl]cyclohex-2-en-1-one
CID 590400
{4-[(2-Aminophenyl)amino]phenyl}(Phenyl)methanone
CID 11737779
6-(3-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2882012
3-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3160384
5-Phenyl-3-(phenylamino)cyclohex-2-EN-1-one
CID 2834825
N-(2-aminophenyl)-4-(1-benzylpiperidin-4-yl)benzamide
CID 25023853
3-phenyl-2,3,4,5-tetrahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2981258
N-[4-(2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl]acetamide
CID 2892007
6-(2,5-Difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2894573
11-(2,3-dichlorophenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2894949
11-[4-(dimethylamino)phenyl]-10-isobutyryl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3244689

Frequently Asked Questions

What is the IUPAC name of 6,9-diphenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6,9-diphenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 625825) is 6,9-diphenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6,9-diphenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6,9-diphenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccccc2)CC2=C1C(c1ccccc1)Nc1ccccc1N2.
What is the InChIKey of 6,9-diphenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is CDXSQFDGKAZEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O/c28-23-16-19(17-9-3-1-4-10-17)15-22-24(23)25(18-11-5-2-6-12-18)27-21-14-8-7-13-20(21)26-22/h1-14,19,25-27H,15-16H2.
What are the key properties of 6,9-diphenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6,9-diphenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 366.46 g/mol, XLogP of 5.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-diphenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 625825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).