5-[(3-fluorophenyl)methyl]-7-({[2-(1H-imidazol-1-yl)ethyl]amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase ID: 779391
• Molecular Formular: C23H21FN4O3
• Molecular Mass: 420.4362432
• Monoisotopic Mass: 420.15976877
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNCCn1cncc1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1c(=O)c(CNCCn2cncc2)cc2c1cc1OCOc1c2
• InChI: InChI=1S/C23H21FN4O3/c24-19-3-1-2-16(8-19)13-28-20-11-22-21(30-15-31-22)10-17(20)9-18(23(28)29)12-25-4-6-27-7-5-26-14-27/h1-3,5,7-11,14,25H,4,6,12-13,15H2
• InChIKey: QSKBWDSXJCOIFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-fluorophenyl)methyl]-7-({[2-(1H-imidazol-1-yl)ethyl]amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC Traditional name: 5-[(3-fluorophenyl)methyl]-7-({[2-(imidazol-1-yl)ethyl]amino}methyl)-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• Synonyms: 5-(3-fluorobenzyl)-7-({[2-(1H-imidazol-1-yl)ethyl]amino}methyl)[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.82971084
• LogD (pH = 7.4): 1.1625309
• Log P: 2.2990217
• Molar Refractivity: 113.4954 cm^3
• Polarizability: 43.104572 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.01
• LOG S: -3.31
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 7