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

C28H25F3N2O — CID 17064229

IUPAC9-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H25F3N2O/c1-2-17-7-9-18(10-8-17)20-15-24-26(25(34)16-20)27(33-23-6-4-3-5-22(23)32-24)19-11-13-21(14-12-19)28(29,30)31/h3-14,20,27,32-33H,2,15-16H2,1H3
InChIKeyCPRHZWAOHTZCIV-UHFFFAOYSA-N
MW462.52 g/mol
LogP7.25
Rot. Bonds3

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

9-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17064229) has the molecular formula C28H25F3N2O and a molecular weight of 462.52 g/mol. Its IUPAC name is 9-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17064229
Molecular FormulaC28H25F3N2O
Molecular Weight462.52 g/mol
Exact Mass462.19
IUPAC Name9-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H25F3N2O/c1-2-17-7-9-18(10-8-17)20-15-24-26(25(34)16-20)27(33-23-6-4-3-5-22(23)32-24)19-11-13-21(14-12-19)28(29,30)31/h3-14,20,27,32-33H,2,15-16H2,1H3
InChIKeyCPRHZWAOHTZCIV-UHFFFAOYSA-N
XLogP7.25
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

9-(4-ethylphenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062113
9-[4-(2-methylpropoxy)phenyl]-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17065083
(6R,9S)-9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41043019
6-(3,4-diethoxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063595
(6R,9S)-6-(4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1119580
9-(4-methylphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 627587
9-(4-fluorophenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2976985
9-(4-ethylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17065177
9-[4-(diethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 126476556
9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062339
(6S,9S)-6-(4-methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038060
methyl 4-[(6R,9S)-9-(4-tert-butylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 40909675

Frequently Asked Questions

What is the IUPAC name of 9-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17064229) is 9-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 9-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is CPRHZWAOHTZCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O/c1-2-17-7-9-18(10-8-17)20-15-24-26(25(34)16-20)27(33-23-6-4-3-5-22(23)32-24)19-11-13-21(14-12-19)28(29,30)31/h3-14,20,27,32-33H,2,15-16H2,1H3.
What are the key properties of 9-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 462.52 g/mol, XLogP of 7.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17064229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).