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)methyl]benzamide

• ChemBase ID: 213237
• Molecular Formular: C33H25FN4O3
• Molecular Mass: 544.5750032
• Monoisotopic Mass: 544.1910689
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)NCc2ccc(F)cc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C33H25FN4O3/c34-22-16-14-20(15-17-22)19-35-31(39)24-11-5-7-13-27(24)38-32(40)28-18-25-23-10-4-6-12-26(23)36-29(25)30(37(28)33(38)41)21-8-2-1-3-9-21/h1-17,28,30,36H,18-19H2,(H,35,39)/t28-,30?/m0/s1
• InChIKey: ZKTKGBMKPAIYDI-MBCWZBCWSA-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)methyl]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)methyl]benzamide

Database IDs

• PubChem SID: 164269147
• PubChem CID: 16404941

CALCULATED PROPERTIES

• Acid pKa: 12.892047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.3759027
• LogD (pH = 7.4): 5.375901
• Log P: 5.3759027
• Molar Refractivity: 152.3355 cm^3
• Polarizability: 58.77155 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds