5-amino-3-(6-fluoro-1-methyl-1H-indol-3-yl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase ID: 838758
• Molecular Formular: C20H18FN5
• Molecular Mass: 347.3888232
• Monoisotopic Mass: 347.15462382
• SMILES: c1(c2c3c(nc(c2C#N)N)C2CCN3CC2)cn(c2c1ccc(c2)F)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cn(c3c1ccc(c3)F)C)N1CCC2CC1
• InChI: InChI=1S/C20H18FN5/c1-25-10-15(13-3-2-12(21)8-16(13)25)17-14(9-22)20(23)24-18-11-4-6-26(7-5-11)19(17)18/h2-3,8,10-11H,4-7H2,1H3,(H2,23,24)
• InChIKey: IDVFKCGYVDKVHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-(6-fluoro-1-methyl-1H-indol-3-yl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC Traditional name: 5-amino-3-(6-fluoro-1-methylindol-3-yl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• Synonyms: 6-amino-8-(6-fluoro-1-methyl-1H-indol-3-yl)-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0196726
• LogD (pH = 7.4): 3.025364
• Log P: 3.0254369
• Molar Refractivity: 100.7307 cm^3
• Polarizability: 38.78362 Å^3
• Polar Surface Area: 70.87 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.76
• LOG S: -5.21
• Polar Surface Area: 70.87 Å^2
• Rotatable Bonds: 1