(8S)-6-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 191242
• Molecular Formular: C23H22FN3O2
• Molecular Mass: 391.4380832
• Monoisotopic Mass: 391.16960518
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)Cc1ccc(F)cc1)c1c([nH]2)cccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H22FN3O2/c1-23(2)21-17(16-5-3-4-6-18(16)25-21)11-19-22(29)26(13-20(28)27(19)23)12-14-7-9-15(24)10-8-14/h3-10,19,25H,11-13H2,1-2H3/t19-/m0/s1
• InChIKey: QJRYZAPQTDIOQS-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164247152
• PubChem CID: 1769562

CALCULATED PROPERTIES

• Acid pKa: 15.214874
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7961934
• LogD (pH = 7.4): 2.7961934
• Log P: 2.7961934
• Molar Refractivity: 107.9179 cm^3
• Polarizability: 42.296543 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