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

• ChemBase ID: 203776
• Molecular Formular: C23H19F4N3O2
• Molecular Mass: 445.4094728
• Monoisotopic Mass: 445.14133974
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)F)CCN1C(=O)CN(C2=O)Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: Fc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H19F4N3O2/c1-22-20-16(17-10-15(24)5-6-18(17)28-20)7-8-30(22)19(31)12-29(21(22)32)11-13-3-2-4-14(9-13)23(25,26)27/h2-6,9-10,28H,7-8,11-12H2,1H3/t22-/m0/s1
• InChIKey: VMQVXQNPNJFUEN-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-fluoro-2-methyl-4-{[3-(trifluoromethyl)phenyl]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-2-methyl-4-{[3-(trifluoromethyl)phenyl]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: 164259686
• PubChem CID: 6571399

CALCULATED PROPERTIES

• Acid pKa: 15.078093
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.409656
• LogD (pH = 7.4): 3.409656
• Log P: 3.409656
• Molar Refractivity: 109.5479 cm^3
• Polarizability: 41.538628 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds