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

C25H20ClFN2O — CID 3982676

IUPAC9-(2-chlorophenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccccc2Cl)CC2=C1C(c1ccc(F)cc1)Nc1ccccc1N2
InChIInChI=1S/C25H20ClFN2O/c26-19-6-2-1-5-18(19)16-13-22-24(23(30)14-16)25(15-9-11-17(27)12-10-15)29-21-8-4-3-7-20(21)28-22/h1-12,16,25,28-29H,13-14H2
InChIKeyXMWFGVJVFCPUJJ-UHFFFAOYSA-N
MW418.90 g/mol
LogP6.46
Rot. Bonds2

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

9-(2-chlorophenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3982676) has the molecular formula C25H20ClFN2O and a molecular weight of 418.90 g/mol. Its IUPAC name is 9-(2-chlorophenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(2-chlorophenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID3982676
Molecular FormulaC25H20ClFN2O
Molecular Weight418.90 g/mol
Exact Mass418.12
IUPAC Name9-(2-chlorophenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccccc2Cl)CC2=C1C(c1ccc(F)cc1)Nc1ccccc1N2
InChIInChI=1S/C25H20ClFN2O/c26-19-6-2-1-5-18(19)16-13-22-24(23(30)14-16)25(15-9-11-17(27)12-10-15)29-21-8-4-3-7-20(21)28-22/h1-12,16,25,28-29H,13-14H2
InChIKeyXMWFGVJVFCPUJJ-UHFFFAOYSA-N
XLogP6.46
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.90
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

11-(4-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2885983
6-(3-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2882012
3-(4-(tert-butyl)phenyl)-10-(2-chlorobenzoyl)-11-(4-fluorophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3454585
6-(4-chloro-3-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2892090
6-(2,5-Difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2894573
11-(2,3-dichlorophenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2894949
6,9-Diphenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 625825
11-(2-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2856630
6-(2,4-Dichlorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3839386
6-(2-chlorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2876782
11-(4-fluorophenyl)-8-methyl-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2885075
11-(2-fluorophenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3129696

Frequently Asked Questions

What is the IUPAC name of 9-(2-chlorophenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(2-chlorophenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3982676) is 9-(2-chlorophenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(2-chlorophenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(2-chlorophenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccccc2Cl)CC2=C1C(c1ccc(F)cc1)Nc1ccccc1N2.
What is the InChIKey of 9-(2-chlorophenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is XMWFGVJVFCPUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O/c26-19-6-2-1-5-18(19)16-13-22-24(23(30)14-16)25(15-9-11-17(27)12-10-15)29-21-8-4-3-7-20(21)28-22/h1-12,16,25,28-29H,13-14H2.
What are the key properties of 9-(2-chlorophenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(2-chlorophenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 418.90 g/mol, XLogP of 6.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chlorophenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3982676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).