6-fluoro-10-(4-methylpiperazin-1-yl)-9-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene

• ChemBase ID: 127462
• Molecular Formular: C19H20FN3
• Molecular Mass: 309.3806032
• Monoisotopic Mass: 309.16412588
• SMILES: Fc1ccc2c(N=C(N3CCN(C)CC3)c3ccccc3C2)c1
• Canonical SMILES: CN1CCN(CC1)C1=Nc2cc(F)ccc2Cc2c1cccc2
• InChI: InChI=1S/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3
• InChIKey: OBWGMKKHCLHVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-10-(4-methylpiperazin-1-yl)-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaene
• IUPAC Traditional name: fluperlapine
• Synonyms: Fluperlapine

Database IDs

• CAS Number: 67121-76-0
• PubChem SID: 162221781
• PubChem CID: 49381
• CHEMBL: 63756
• Chemspider ID: 44882
• Unique Ingredient Identifier: EWG253M961
• Wikipedia Title: Fluperlapine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7290926
• LogD (pH = 7.4): 3.309977
• Log P: 3.5907664
• Molar Refractivity: 94.0191 cm^3
• Polarizability: 34.280197 Å^3
• Polar Surface Area: 18.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true