2-[(15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide

• ChemBase ID: 215085
• Molecular Formular: C35H36FN5O3
• Molecular Mass: 593.6904432
• Monoisotopic Mass: 593.28021826
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2)c1c(C(=O)NC2CC(NC(C2)(C)C)(C)C)cccc1
• Canonical SMILES: Fc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C35H36FN5O3/c1-34(2)18-22(19-35(3,4)39-34)37-31(42)24-10-6-8-12-27(24)41-32(43)28-17-25-23-9-5-7-11-26(23)38-29(25)30(40(28)33(41)44)20-13-15-21(36)16-14-20/h5-16,22,28,30,38-39H,17-19H2,1-4H3,(H,37,42)/t28-,30?/m0/s1
• InChIKey: QSNBJEHSESIERJ-MBCWZBCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
• IUPAC Traditional name: 2-[(15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide

Database IDs

• PubChem SID: 164270995
• PubChem CID: 16405728

CALCULATED PROPERTIES

• Acid pKa: 12.900118
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4571754
• LogD (pH = 7.4): 1.8936024
• Log P: 4.6894913
• Molar Refractivity: 165.9933 cm^3
• Polarizability: 64.71097 Å^3
• Polar Surface Area: 97.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds