7-chloro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine

• ChemBase ID: 130343
• Molecular Formular: C16H15ClN2
• Molecular Mass: 270.7567
• Monoisotopic Mass: 270.09237617
• SMILES: Clc1cc2C(=NCCN(C)c2cc1)c1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)C(=NCCN2C)c1ccccc1
• InChI: InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3
• InChIKey: YLCXGBZIZBEVPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine
• IUPAC Traditional name: narsis
• Synonyms: Medazepam

Database IDs

• CAS Number: 2898-12-6
• PubChem SID: 162224622
• PubChem CID: 4041
• ATC CODE: N05BA03
• CHEMBL: 28333
• Chemspider ID: 3901
• DrugBank ID: none
• KEGG ID: D01292
• Unique Ingredient Identifier: P0J3387W3S
• Wikipedia Title: Medazepam

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8812696
• LogD (pH = 7.4): 2.0624206
• Log P: 4.2095
• Molar Refractivity: 80.8517 cm^3
• Polarizability: 30.258974 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Excretion: Renal
• Half Life: 36-150 hours
• Metabolism: Hepatic
• Legal Status: Schedule IV(US)