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

C25H20F2N2O — CID 2894573

IUPAC6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccccc2)CC2=C1C(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
InChIKeyXXZYQBNZJPDXAW-UHFFFAOYSA-N
MW402.44 g/mol
LogP5.94
Rot. Bonds2

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

6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2894573) has the molecular formula C25H20F2N2O and a molecular weight of 402.44 g/mol. Its IUPAC name is 6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2894573
Molecular FormulaC25H20F2N2O
Molecular Weight402.44 g/mol
Exact Mass402.15
IUPAC Name6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccccc2)CC2=C1C(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
InChIKeyXXZYQBNZJPDXAW-UHFFFAOYSA-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 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

11-(4-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2885983
3-[(2-Aminophenyl)amino]-5-[4-(dimethylamino)phenyl]cyclohex-2-en-1-one
CID 590400
11-(3-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2882012
3-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3160384
3,3-Dimethyl-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 302306
3-phenyl-2,3,4,5-tetrahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2981258
N-[4-(2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl]acetamide
CID 2892007
11-[4-(dimethylamino)phenyl]-10-isobutyryl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3244689
rac-3-(3,4-Difluorophenylamino)-3-(3-fluorophenyl)-1-ptolylpropan-1-one
CID 25145499
3,11-Diphenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,E][1,4]diazepin-1-one
CID 625825
6-(2-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2856630
3-[(2-Aminophenyl)amino]-5-phenylcyclohex-2-en-1-one
CID 4647082

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2894573) is 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 6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccccc2)CC2=C1C(c1cc(F)ccc1F)Nc1ccccc1N2.
What is the InChIKey of 6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is XXZYQBNZJPDXAW-UHFFFAOYSA-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.
What are the key properties of 6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
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 6-(2,5-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2894573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).