(2S)-13-fluoro-4-[(4-fluorophenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 202253
• Molecular Formular: C22H19F2N3O2
• Molecular Mass: 395.4019664
• Monoisotopic Mass: 395.1445333
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)F)CCN1C(=O)CN(C2=O)Cc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)F
• InChI: InChI=1S/C22H19F2N3O2/c1-22-20-16(17-10-15(24)6-7-18(17)25-20)8-9-27(22)19(28)12-26(21(22)29)11-13-2-4-14(23)5-3-13/h2-7,10,25H,8-9,11-12H2,1H3/t22-/m0/s1
• InChIKey: JXESNTLWPSJOCC-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-fluoro-4-[(4-fluorophenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-13-fluoro-4-[(4-fluorophenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164258163
• PubChem CID: 6570386

CALCULATED PROPERTIES

• Acid pKa: 15.078093
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6745095
• LogD (pH = 7.4): 2.6745095
• Log P: 2.6745095
• Molar Refractivity: 103.7906 cm^3
• Polarizability: 40.139904 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds