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

C27H21F3N2O2 — CID 2897330

IUPAC2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1C(c1ccc(C(F)(F)F)cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2
InChIInChI=1S/C27H21F3N2O2/c28-27(29,30)19-12-9-16(10-13-19)25-24-21(7-4-8-23(24)33)31-22-15-18(11-14-20(22)32-25)26(34)17-5-2-1-3-6-17/h1-3,5-6,9-15,25,31-32H,4,7-8H2
InChIKeyZZAFSIMHOALAJP-UHFFFAOYSA-N
MW462.47 g/mol
LogP6.52
Rot. Bonds3

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

2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2897330) has the molecular formula C27H21F3N2O2 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2897330
Molecular FormulaC27H21F3N2O2
Molecular Weight462.47 g/mol
Exact Mass462.16
IUPAC Name2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1C(c1ccc(C(F)(F)F)cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2
InChIInChI=1S/C27H21F3N2O2/c28-27(29,30)19-12-9-16(10-13-19)25-24-21(7-4-8-23(24)33)31-22-15-18(11-14-20(22)32-25)26(34)17-5-2-1-3-6-17/h1-3,5-6,9-15,25,31-32H,4,7-8H2
InChIKeyZZAFSIMHOALAJP-UHFFFAOYSA-N
XLogP6.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(6S)-2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41154116
(6S)-2-benzoyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1126018
2-benzoyl-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2892209
2-benzoyl-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2883844
2-benzoyl-6-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 22330355
(6S)-2-benzoyl-6-(3-bromophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41103918
2-benzoyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4679859
2-benzoyl-6-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2883846
2-benzoyl-6-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2883845
2-benzoyl-6-(2,6-dichlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2892457
(6S)-2-benzoyl-6-(4-fluoro-3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41068952
2-benzoyl-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2892104

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2897330) is 2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CCCC2=C1C(c1ccc(C(F)(F)F)cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2.
What is the InChIKey of 2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ZZAFSIMHOALAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O2/c28-27(29,30)19-12-9-16(10-13-19)25-24-21(7-4-8-23(24)33)31-22-15-18(11-14-20(22)32-25)26(34)17-5-2-1-3-6-17/h1-3,5-6,9-15,25,31-32H,4,7-8H2.
What are the key properties of 2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 462.47 g/mol, XLogP of 6.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2897330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).