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

C25H20ClFN2O — CID 2891579

IUPAC6-(2-chloro-6-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccccc2)CC2=C1C(c1c(F)cccc1Cl)Nc1ccccc1N2
InChIInChI=1S/C25H20ClFN2O/c26-17-9-6-10-18(27)23(17)25-24-21(28-19-11-4-5-12-20(19)29-25)13-16(14-22(24)30)15-7-2-1-3-8-15/h1-12,16,25,28-29H,13-14H2
InChIKeyIEWGCQUNBPRDOH-UHFFFAOYSA-N
MW418.90 g/mol
LogP6.46
Rot. Bonds2

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

6-(2-chloro-6-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2891579) has the molecular formula C25H20ClFN2O and a molecular weight of 418.90 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2891579
Molecular FormulaC25H20ClFN2O
Molecular Weight418.90 g/mol
Exact Mass418.12
IUPAC Name6-(2-chloro-6-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccccc2)CC2=C1C(c1c(F)cccc1Cl)Nc1ccccc1N2
InChIInChI=1S/C25H20ClFN2O/c26-17-9-6-10-18(27)23(17)25-24-21(28-19-11-4-5-12-20(19)29-25)13-16(14-22(24)30)15-7-2-1-3-8-15/h1-12,16,25,28-29H,13-14H2
InChIKeyIEWGCQUNBPRDOH-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 6-(2-chloro-6-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2891579) is 6-(2-chloro-6-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccccc2)CC2=C1C(c1c(F)cccc1Cl)Nc1ccccc1N2.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is IEWGCQUNBPRDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O/c26-17-9-6-10-18(27)23(17)25-24-21(28-19-11-4-5-12-20(19)29-25)13-16(14-22(24)30)15-7-2-1-3-8-15/h1-12,16,25,28-29H,13-14H2.
What are the key properties of 6-(2-chloro-6-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(2-chloro-6-fluorophenyl)-9-phenyl-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 6-(2-chloro-6-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2891579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).