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

• ChemBase ID: 203148
• Molecular Formular: C16H16FN3O2
• Molecular Mass: 301.3155432
• Monoisotopic Mass: 301.12265499
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)F)CCN1C(=O)CN(C2=O)C)C
• Canonical SMILES: Fc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)C
• InChI: InChI=1S/C16H16FN3O2/c1-16-14-10(11-7-9(17)3-4-12(11)18-14)5-6-20(16)13(21)8-19(2)15(16)22/h3-4,7,18H,5-6,8H2,1-2H3/t16-/m0/s1
• InChIKey: SZAGMIDBNOAFNR-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-fluoro-2,4-dimethyl-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-2,4-dimethyl-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: 164259058
• PubChem CID: 6571019

CALCULATED PROPERTIES

• Acid pKa: 15.078102
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8073345
• LogD (pH = 7.4): 0.8073345
• Log P: 0.8073345
• Molar Refractivity: 78.9616 cm^3
• Polarizability: 30.887127 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds