(2S)-13-fluoro-4-[2-(4-fluorophenyl)ethyl]-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: 202744
• Molecular Formular: C23H21F2N3O2
• Molecular Mass: 409.4285464
• Monoisotopic Mass: 409.16018337
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)F)CCN1C(=O)CN(C2=O)CCc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)F
• InChI: InChI=1S/C23H21F2N3O2/c1-23-21-17(18-12-16(25)6-7-19(18)26-21)9-11-28(23)20(29)13-27(22(23)30)10-8-14-2-4-15(24)5-3-14/h2-7,12,26H,8-11,13H2,1H3/t23-/m0/s1
• InChIKey: UXYWQYPTIVBEPV-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-fluoro-4-[2-(4-fluorophenyl)ethyl]-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-[2-(4-fluorophenyl)ethyl]-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: 164258654
• PubChem CID: 6570741

CALCULATED PROPERTIES

• Acid pKa: 15.078097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9631708
• LogD (pH = 7.4): 2.9631708
• Log P: 2.9631708
• Molar Refractivity: 108.5456 cm^3
• Polarizability: 41.977203 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