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

C26H23FN2O — CID 2885075

IUPAC6-(4-fluorophenyl)-3-methyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)NC(c1ccc(F)cc1)C1=C(CC(c3ccccc3)CC1=O)N2
InChIInChI=1S/C26H23FN2O/c1-16-7-12-21-22(13-16)29-26(18-8-10-20(27)11-9-18)25-23(28-21)14-19(15-24(25)30)17-5-3-2-4-6-17/h2-13,19,26,28-29H,14-15H2,1H3
InChIKeyVDSJTYGXADMSLC-UHFFFAOYSA-N
MW398.48 g/mol
LogP6.11
Rot. Bonds2

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

6-(4-fluorophenyl)-3-methyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2885075) has the molecular formula C26H23FN2O and a molecular weight of 398.48 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-methyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3-methyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2885075
Molecular FormulaC26H23FN2O
Molecular Weight398.48 g/mol
Exact Mass398.18
IUPAC Name6-(4-fluorophenyl)-3-methyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)NC(c1ccc(F)cc1)C1=C(CC(c3ccccc3)CC1=O)N2
InChIInChI=1S/C26H23FN2O/c1-16-7-12-21-22(13-16)29-26(18-8-10-20(27)11-9-18)25-23(28-21)14-19(15-24(25)30)17-5-3-2-4-6-17/h2-13,19,26,28-29H,14-15H2,1H3
InChIKeyVDSJTYGXADMSLC-UHFFFAOYSA-N
XLogP6.11
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-(4-fluorophenyl)-3-methyl-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-(4-fluorophenyl)-3-methyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(4-fluorophenyl)-3-methyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2885075) is 6-(4-fluorophenyl)-3-methyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(4-fluorophenyl)-3-methyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(4-fluorophenyl)-3-methyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc2c(c1)NC(c1ccc(F)cc1)C1=C(CC(c3ccccc3)CC1=O)N2.
What is the InChIKey of 6-(4-fluorophenyl)-3-methyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is VDSJTYGXADMSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O/c1-16-7-12-21-22(13-16)29-26(18-8-10-20(27)11-9-18)25-23(28-21)14-19(15-24(25)30)17-5-3-2-4-6-17/h2-13,19,26,28-29H,14-15H2,1H3.
What are the key properties of 6-(4-fluorophenyl)-3-methyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(4-fluorophenyl)-3-methyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 398.48 g/mol, XLogP of 6.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3-methyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2885075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).