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-[(4-fluorophenyl)methyl]benzamide

• ChemBase ID: 215653
• 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)NCc2ccc(F)cc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)F)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C33H24F2N4O3/c34-21-13-9-19(10-14-21)18-36-31(40)24-6-2-4-8-27(24)39-32(41)28-17-25-23-5-1-3-7-26(23)37-29(25)30(38(28)33(39)42)20-11-15-22(35)16-12-20/h1-16,28,30,37H,17-18H2,(H,36,40)/t28-,30?/m0/s1
• InChIKey: RUZLKYTYVHBDGO-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-[(4-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-[(4-fluorophenyl)methyl]benzamide

Database IDs

• PubChem SID: 164271563
• PubChem CID: 16406220

CALCULATED PROPERTIES

• Acid pKa: 12.892046
• 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: 58.435883 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