5-(4-chlorophenyl)-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one

C18H17ClN2O3 — CID 57395532

IUPAC5-(4-chlorophenyl)-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)N(C)C(=O)CN=C2c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O3/c1-21-14-9-16(24-3)15(23-2)8-13(14)18(20-10-17(21)22)11-4-6-12(19)7-5-11/h4-9H,10H2,1-3H3
InChIKeyPOCQPJWWSXAJHM-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.17
Rot. Bonds3

About 5-(4-chlorophenyl)-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one

5-(4-chlorophenyl)-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 57395532) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID57395532
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name5-(4-chlorophenyl)-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)N(C)C(=O)CN=C2c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O3/c1-21-14-9-16(24-3)15(23-2)8-13(14)18(20-10-17(21)22)11-4-6-12(19)7-5-11/h4-9H,10H2,1-3H3
InChIKeyPOCQPJWWSXAJHM-UHFFFAOYSA-N
XLogP3.17
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(4-chlorophenyl)-7,8-dimethoxy-1-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 5-(4-chlorophenyl)-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(4-chlorophenyl)-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one (CID 57395532) is 5-(4-chlorophenyl)-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(4-chlorophenyl)-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(4-chlorophenyl)-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one is COc1cc2c(cc1OC)N(C)C(=O)CN=C2c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is POCQPJWWSXAJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-21-14-9-16(24-3)15(23-2)8-13(14)18(20-10-17(21)22)11-4-6-12(19)7-5-11/h4-9H,10H2,1-3H3.
What are the key properties of 5-(4-chlorophenyl)-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one?
5-(4-chlorophenyl)-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 344.80 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 57395532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).