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

C25H20F2N2O — CID 1039596

IUPAC(6R,9S)-6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cc(F)ccc1F)Nc1ccccc1N2
InChIInChI=1S/C25H20F2N2O/c26-17-10-11-19(27)18(14-17)25-24-22(28-20-8-4-5-9-21(20)29-25)12-16(13-23(24)30)15-6-2-1-3-7-15/h1-11,14,16,25,28-29H,12-13H2/t16-,25-/m0/s1
InChIKeyXXZYQBNZJPDXAW-LMKMVOKYSA-N
MW402.44 g/mol
LogP5.94
Rot. Bonds2

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

(6R,9S)-6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1039596) has the molecular formula C25H20F2N2O and a molecular weight of 402.44 g/mol. Its IUPAC name is (6R,9S)-6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9S)-6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1039596
Molecular FormulaC25H20F2N2O
Molecular Weight402.44 g/mol
Exact Mass402.15
IUPAC Name(6R,9S)-6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cc(F)ccc1F)Nc1ccccc1N2
InChIInChI=1S/C25H20F2N2O/c26-17-10-11-19(27)18(14-17)25-24-22(28-20-8-4-5-9-21(20)29-25)12-16(13-23(24)30)15-6-2-1-3-7-15/h1-11,14,16,25,28-29H,12-13H2/t16-,25-/m0/s1
InChIKeyXXZYQBNZJPDXAW-LMKMVOKYSA-N
XLogP5.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.44
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(6S,9R)-6-(5-bromo-2-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7093351
(6R,9S)-6-(4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1119580
(6R,9R)-6-(3,4-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1073302
(6S,9S)-9-(4-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088684
(6S,9R)-6-(2,5-difluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1046159
6-(2,4-dichlorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2883883
(6R,9S)-6-(3-bromo-4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1039492
9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062339
9-(4-chlorophenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064533
(6S,9S)-6-(2-fluorophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264621
4-(2,5-difluorophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061732
(6S,9S)-9-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088899

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9S)-6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1039596) is (6R,9S)-6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9S)-6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9S)-6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cc(F)ccc1F)Nc1ccccc1N2.
What is the InChIKey of (6R,9S)-6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is XXZYQBNZJPDXAW-LMKMVOKYSA-N. The full InChI is InChI=1S/C25H20F2N2O/c26-17-10-11-19(27)18(14-17)25-24-22(28-20-8-4-5-9-21(20)29-25)12-16(13-23(24)30)15-6-2-1-3-7-15/h1-11,14,16,25,28-29H,12-13H2/t16-,25-/m0/s1.
What are the key properties of (6R,9S)-6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,9S)-6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 402.44 g/mol, XLogP of 5.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1039596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).