7-chloro-5-(2H5)phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 169826
• Molecular Formular: C17H12ClF3N2O
• Molecular Mass: 352.7381896
• Monoisotopic Mass: 352.05902535
• SMILES: c1ccccc1C1=NCC(=O)N(c2c1cc(cc2)Cl)CC(F)(F)F
• Canonical SMILES: Clc1ccc2c(c1)C(=NCC(=O)N2CC(F)(F)F)c1ccccc1
• InChI: InChI=1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2
• InChIKey: WYCLKVQLVUQKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-(^2H₅)phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 7-chloro-5-(^2H₅)phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
• Synonyms: 7-Chloro-1,3-dihydro-5-(phenyl-d5)-1-(2,2,2-trifluoroethyl)-2H-1,4-benzodiazepin-2-one; 7-Chloro-1-(2,2,2-trifluoroethyl)-1,3-dihydro-5-(phenyl-d5)-2H-1,4-benzodiazepin-2-one; 7-Chloro-1-(2,2,2-trifluoroethyl)-5-(phenyl-d5)-1,3-dihydro-2H-1,4-benzodiazepin-2-one; Paxipam-d5; Sch 12041-d5; Schering 12041-d5; Halazepam-d5

Database IDs

• PubChem SID: 162263958
• PubChem CID: 71317185

CALCULATED PROPERTIES

• Acid pKa: 18.878328
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.030893
• LogD (pH = 7.4): 4.031179
• Log P: 4.031183
• Molar Refractivity: 85.262 cm^3
• Polarizability: 31.478497 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H101502

A labelled benzodiazepine derivative that possesses anxiolytic, anticonvulsant, sedative and skeletal muscle relaxant properties. It is a precursor to Desmethyldiazepam (D291595) and is equal to or more effective than Diazepam (D416855) with a lower frequ