2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(4-fluorophenyl)benzamide

• ChemBase ID: 215171
• Molecular Formular: C32H22ClFN4O3
• Molecular Mass: 564.9934832
• Monoisotopic Mass: 564.13644648
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)Nc2ccc(F)cc2)cccc1
• Canonical SMILES: Clc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C32H22ClFN4O3/c33-19-7-5-6-18(16-19)29-28-24(22-8-1-3-10-25(22)36-28)17-27-31(40)38(32(41)37(27)29)26-11-4-2-9-23(26)30(39)35-21-14-12-20(34)13-15-21/h1-16,27,29,36H,17H2,(H,35,39)/t27-,29?/m0/s1
• InChIKey: KWFRVSMMARMBGQ-BVOOQYFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-(3-chlorophenyl)-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-(4-fluorophenyl)benzamide
• IUPAC Traditional name: 2-[(15S)-10-(3-chlorophenyl)-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-(4-fluorophenyl)benzamide

Database IDs

• PubChem SID: 164271081
• PubChem CID: 16405797

CALCULATED PROPERTIES

• Acid pKa: 11.068452
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.2730417
• LogD (pH = 7.4): 6.272954
• Log P: 6.2730427
• Molar Refractivity: 154.0861 cm^3
• Polarizability: 58.983456 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds