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-fluorophenyl)methyl]benzamide

• ChemBase ID: 215063
• Molecular Formular: C33H24F2N4O3
• Molecular Mass: 562.5654664
• Monoisotopic Mass: 562.18164709
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2)c1c(C(=O)NCc2c(F)cccc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCc1ccccc1F
• InChI: InChI=1S/C33H24F2N4O3/c34-21-15-13-19(14-16-21)30-29-24(22-8-2-5-11-26(22)37-29)17-28-32(41)39(33(42)38(28)30)27-12-6-3-9-23(27)31(40)36-18-20-7-1-4-10-25(20)35/h1-16,28,30,37H,17-18H2,(H,36,40)/t28-,30?/m0/s1
• InChIKey: WJBOOGJACFYKGB-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-fluorophenyl)methyl]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-fluorophenyl)methyl]benzamide

Database IDs

• PubChem SID: 164270973
• PubChem CID: 16405707

CALCULATED PROPERTIES

• Acid pKa: 12.884478
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.5186048
• LogD (pH = 7.4): 5.5186033
• Log P: 5.5186048
• Molar Refractivity: 152.5519 cm^3
• Polarizability: 58.435734 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