methyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),2(7),3,5,10,13,15-heptaene-14-carboxylate

• ChemBase ID: 37996
• Molecular Formular: C17H12F3N3O2
• Molecular Mass: 347.2912896
• Monoisotopic Mass: 347.0881613
• SMILES: n12c(c3c(nc1cc(n2)C(=O)OC)c1c(CC3)cccc1)C(F)(F)F
• Canonical SMILES: COC(=O)c1nn2c(c1)nc1c(c2C(F)(F)F)CCc2c1cccc2
• InChI: InChI=1S/C17H12F3N3O2/c1-25-16(24)12-8-13-21-14-10-5-3-2-4-9(10)6-7-11(14)15(17(18,19)20)23(13)22-12/h2-5,8H,6-7H2,1H3
• InChIKey: LBEZGOKIWFFCDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),2(7),3,5,10,13,15-heptaene-14-carboxylate
• IUPAC Traditional name: methyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),2(7),3,5,10,13,15-heptaene-14-carboxylate
• Synonyms: Methyl 7-(trifluoromethyl)-5,6-dihydrobenzo-[h]pyrazolo[5,1-b]quinazoline-10-carboxylate

Database IDs

• MDL Number: MFCD01528573
• PubChem SID: 161001303
• PubChem CID: 702240

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.236342
• LogD (pH = 7.4): 4.236342
• Log P: 4.236342
• Molar Refractivity: 94.3225 cm^3
• Polarizability: 31.648758 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false