7-chloro-5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one

C31H26ClFN2O2 — CID 66741758

IUPAC7-chloro-5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(CN2C(=O)C(Cc3ccccc3C)N=C(c3ccc(F)cc3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C31H26ClFN2O2/c1-20-5-3-4-6-23(20)17-28-31(36)35(19-21-7-14-26(37-2)15-8-21)29-16-11-24(32)18-27(29)30(34-28)22-9-12-25(33)13-10-22/h3-16,18,28H,17,19H2,1-2H3
InChIKeyRYWRJIFAWQENPO-UHFFFAOYSA-N
MW513.01 g/mol
LogP6.79
Rot. Bonds6

About 7-chloro-5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one

7-chloro-5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 66741758) has the molecular formula C31H26ClFN2O2 and a molecular weight of 513.01 g/mol. Its IUPAC name is 7-chloro-5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
PubChem CID66741758
Molecular FormulaC31H26ClFN2O2
Molecular Weight513.01 g/mol
Exact Mass512.17
IUPAC Name7-chloro-5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(CN2C(=O)C(Cc3ccccc3C)N=C(c3ccc(F)cc3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C31H26ClFN2O2/c1-20-5-3-4-6-23(20)17-28-31(36)35(19-21-7-14-26(37-2)15-8-21)29-16-11-24(32)18-27(29)30(34-28)22-9-12-25(33)13-10-22/h3-16,18,28H,17,19H2,1-2H3
InChIKeyRYWRJIFAWQENPO-UHFFFAOYSA-N
XLogP6.79
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.01
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-chloro-5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-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 7-chloro-5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one (CID 66741758) is 7-chloro-5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one is COc1ccc(CN2C(=O)C(Cc3ccccc3C)N=C(c3ccc(F)cc3)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 7-chloro-5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The InChIKey is RYWRJIFAWQENPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN2O2/c1-20-5-3-4-6-23(20)17-28-31(36)35(19-21-7-14-26(37-2)15-8-21)29-16-11-24(32)18-27(29)30(34-28)22-9-12-25(33)13-10-22/h3-16,18,28H,17,19H2,1-2H3.
What are the key properties of 7-chloro-5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
7-chloro-5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 513.01 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 66741758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).