9-phenyl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C26H21F3N2O — CID 2894833

IUPAC9-phenyl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccccc2)CC2=C1C(c1cccc(C(F)(F)F)c1)Nc1ccccc1N2
InChIInChI=1S/C26H21F3N2O/c27-26(28,29)19-10-6-9-17(13-19)25-24-22(30-20-11-4-5-12-21(20)31-25)14-18(15-23(24)32)16-7-2-1-3-8-16/h1-13,18,25,30-31H,14-15H2
InChIKeyHJCKFKPMUDVFJX-UHFFFAOYSA-N
MW434.46 g/mol
LogP6.68
Rot. Bonds2

About 9-phenyl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-phenyl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2894833) has the molecular formula C26H21F3N2O and a molecular weight of 434.46 g/mol. Its IUPAC name is 9-phenyl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-phenyl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2894833
Molecular FormulaC26H21F3N2O
Molecular Weight434.46 g/mol
Exact Mass434.16
IUPAC Name9-phenyl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccccc2)CC2=C1C(c1cccc(C(F)(F)F)c1)Nc1ccccc1N2
InChIInChI=1S/C26H21F3N2O/c27-26(28,29)19-10-6-9-17(13-19)25-24-22(30-20-11-4-5-12-21(20)31-25)14-18(15-23(24)32)16-7-2-1-3-8-16/h1-13,18,25,30-31H,14-15H2
InChIKeyHJCKFKPMUDVFJX-UHFFFAOYSA-N
XLogP6.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.46
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-phenyl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2894833) is 9-phenyl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-phenyl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-phenyl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccccc2)CC2=C1C(c1cccc(C(F)(F)F)c1)Nc1ccccc1N2.
What is the InChIKey of 9-phenyl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is HJCKFKPMUDVFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O/c27-26(28,29)19-10-6-9-17(13-19)25-24-22(30-20-11-4-5-12-21(20)31-25)14-18(15-23(24)32)16-7-2-1-3-8-16/h1-13,18,25,30-31H,14-15H2.
What are the key properties of 9-phenyl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-phenyl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 434.46 g/mol, XLogP of 6.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-6-[3-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2894833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).