(2S)-9-(4-ethylphenyl)-4-[2-(2-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: 208078
• Molecular Formular: C31H30FN3O2
• Molecular Mass: 495.5872032
• Monoisotopic Mass: 495.23220544
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1c(F)cccc1)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1ccccc1F
• InChI: InChI=1S/C31H30FN3O2/c1-3-20-12-14-21(15-13-20)24-18-35-27(36)19-34(17-16-22-8-4-6-10-25(22)32)30(37)31(35,2)29-28(24)23-9-5-7-11-26(23)33-29/h4-15,24,33H,3,16-19H2,1-2H3/t24?,31-/m0/s1
• InChIKey: PPQQIVBPAXFUGC-KEASEGHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-ethylphenyl)-4-[2-(2-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)-9-(4-ethylphenyl)-4-[2-(2-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: 164263988
• PubChem CID: 16402072

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2772355
• LogD (pH = 7.4): 5.2772355
• Log P: 5.2772355
• Molar Refractivity: 142.538 cm^3
• Polarizability: 55.503338 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds