4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 798613
• Molecular Formular: C21H21FN6O
• Molecular Mass: 392.4294432
• Monoisotopic Mass: 392.17608754
• SMILES: c1cc2c(c(c1)F)c(c(c(=O)[nH]2)c1[nH]c2c(n1)cc(cc2)N1CCN(CC1)C)N
• Canonical SMILES: CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1c(=O)[nH]c2c(c1N)c(F)ccc2
• InChI: InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)
• InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-quinolin-2-one
• Synonyms: 4-amino-5-fluoro-3-(5-(4-methylpiperazin-1-yl)-1h-benzimidazol-2-yl)quinolin-2(1h)-one

Database IDs

• CAS Number: 405169-16-6

CALCULATED PROPERTIES

• Acid pKa: 8.838754
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.682327
• LogD (pH = 7.4): 1.0588254
• Log P: 1.3792878
• Molar Refractivity: 112.3639 cm^3
• Polarizability: 42.05497 Å^3
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%