2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)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: 215800
• Molecular Formular: C36H31FN4O3
• Molecular Mass: 586.6547432
• Monoisotopic Mass: 586.23801909
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[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)C(C)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C36H31FN4O3/c1-21(2)23-13-15-24(16-14-23)33-32-28(26-7-3-5-9-29(26)39-32)19-31-35(43)41(36(44)40(31)33)30-10-6-4-8-27(30)34(42)38-20-22-11-17-25(37)18-12-22/h3-18,21,31,33,39H,19-20H2,1-2H3,(H,38,42)/t31-,33?/m0/s1
• InChIKey: GGGBXZSGNHSOLN-MOJIJOCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)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: N-[(4-fluorophenyl)methyl]-2-[(15S)-10-(4-isopropylphenyl)-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]benzamide

Database IDs

• PubChem SID: 164271710
• PubChem CID: 16406351

CALCULATED PROPERTIES

• Acid pKa: 12.892046
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.620912
• LogD (pH = 7.4): 6.6209106
• Log P: 6.620912
• Molar Refractivity: 166.5263 cm^3
• Polarizability: 64.218704 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds