2-[(15S)-12,14-dioxo-10-phenyl-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: 212934
• Molecular Formular: C32H23FN4O3
• Molecular Mass: 530.5484232
• Monoisotopic Mass: 530.17541884
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)Nc2ccc(F)cc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C32H23FN4O3/c33-20-14-16-21(17-15-20)34-30(38)23-11-5-7-13-26(23)37-31(39)27-18-24-22-10-4-6-12-25(22)35-28(24)29(36(27)32(37)40)19-8-2-1-3-9-19/h1-17,27,29,35H,18H2,(H,34,38)/t27-,29?/m0/s1
• InChIKey: NVMBFFDHXQLHEL-BVOOQYFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-12,14-dioxo-10-phenyl-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)-12,14-dioxo-10-phenyl-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: 164268844
• PubChem CID: 16404757

CALCULATED PROPERTIES

• Acid pKa: 11.068452
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.668997
• LogD (pH = 7.4): 5.6689095
• Log P: 5.6689982
• Molar Refractivity: 149.2813 cm^3
• Polarizability: 57.11447 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