N-[(8-fluoro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl)methyl]furan-3-carboxamide

• ChemBase ID: 128127
• Molecular Formular: C22H20FN3O2
• Molecular Mass: 377.4115032
• Monoisotopic Mass: 377.15395512
• SMILES: O=C(c1cocc1)NCC1N(C)c2c(C(=NC1)c1ccccc1)ccc(F)c2
• Canonical SMILES: Fc1ccc2c(c1)N(C)C(CNC(=O)c1cocc1)CN=C2c1ccccc1
• InChI: InChI=1S/C22H20FN3O2/c1-26-18(13-25-22(27)16-9-10-28-14-16)12-24-21(15-5-3-2-4-6-15)19-8-7-17(23)11-20(19)26/h2-11,14,18H,12-13H2,1H3,(H,25,27)
• InChIKey: QJSCDZOUCFWCKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-fluoro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl)methyl]furan-3-carboxamide
• IUPAC Traditional name: N-[(8-fluoro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]furan-3-carboxamide
• Synonyms: Lufuradom

Database IDs

• CAS Number: 85118-42-9
• PubChem SID: 162222441
• PubChem CID: 3045400
• Chemspider ID: 2308141
• Wikipedia Title: Lufuradom

CALCULATED PROPERTIES

• Acid pKa: 14.020929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6024838
• LogD (pH = 7.4): 2.0611167
• Log P: 3.824207
• Molar Refractivity: 106.511 cm^3
• Polarizability: 39.20514 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true