7-fluoro-1-methyl-2-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 747071
• Molecular Formular: C21H26FN3O2
• Molecular Mass: 371.4484432
• Monoisotopic Mass: 371.20090531
• SMILES: N1(C(=O)c2oc(cc2)CN2CCN(CC2)C)C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)N1CCc2c(C1C)cc(cc2)F
• InChI: InChI=1S/C21H26FN3O2/c1-15-19-13-17(22)4-3-16(19)7-8-25(15)21(26)20-6-5-18(27-20)14-24-11-9-23(2)10-12-24/h3-6,13,15H,7-12,14H2,1-2H3
• InChIKey: JPANMYMRMSJFNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-1-methyl-2-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-fluoro-1-methyl-2-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 7-fluoro-1-methyl-2-{5-[(4-methylpiperazin-1-yl)methyl]-2-furoyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.16996893
• LogD (pH = 7.4): 1.8789608
• Log P: 2.363641
• Molar Refractivity: 104.3484 cm^3
• Polarizability: 39.29243 Å^3
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.54
• LOG S: -3.22
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 3