6-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]isoquinolin-3-amine

• ChemBase ID: 615683
• Molecular Formular: C18H16FN3O
• Molecular Mass: 309.3375432
• Monoisotopic Mass: 309.12774037
• SMILES: c12c(c3cc4cc(ncc4cc3)N)cc(cc1CC(O2)CN)F
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1ccc2c(c1)cc(nc2)N
• InChI: InChI=1S/C18H16FN3O/c19-14-4-13-5-15(8-20)23-18(13)16(7-14)10-1-2-11-9-22-17(21)6-12(11)3-10/h1-4,6-7,9,15H,5,8,20H2,(H2,21,22)
• InChIKey: OVZIUUOTHOIXES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]isoquinolin-3-amine
• IUPAC Traditional name: 6-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]isoquinolin-3-amine
• Synonyms: 6-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]isoquinolin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5512234
• LogD (pH = 7.4): 0.49316588
• Log P: 2.4455094
• Molar Refractivity: 88.1106 cm^3
• Polarizability: 35.616943 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.31
• LOG S: -2.42
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 2