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

C27H21F3N2O2 — CID 41154116

IUPAC(6S)-2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1[C@H](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/t25-/m0/s1
InChIKeyZZAFSIMHOALAJP-VWLOTQADSA-N
MW462.47 g/mol
LogP6.52
Rot. Bonds3

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

(6S)-2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 41154116) has the molecular formula C27H21F3N2O2 and a molecular weight of 462.47 g/mol. Its IUPAC name is (6S)-2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID41154116
Molecular FormulaC27H21F3N2O2
Molecular Weight462.47 g/mol
Exact Mass462.16
IUPAC Name(6S)-2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1[C@H](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/t25-/m0/s1
InChIKeyZZAFSIMHOALAJP-VWLOTQADSA-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

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 41154116) is (6S)-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 (6S)-2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CCCC2=C1[C@H](c1ccc(C(F)(F)F)cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2.
What is the InChIKey of (6S)-2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ZZAFSIMHOALAJP-VWLOTQADSA-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/t25-/m0/s1.
What are the key properties of (6S)-2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S)-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 (6S)-2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 41154116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).