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-[(2-fluorophenyl)methyl]benzamide

• ChemBase ID: 208734
• 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)NCc2c(F)cccc2)cccc1
• Canonical SMILES: CC(c1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCc1ccccc1F)C
• InChI: InChI=1S/C36H31FN4O3/c1-21(2)22-15-17-23(18-16-22)33-32-27(25-10-4-7-13-29(25)39-32)19-31-35(43)41(36(44)40(31)33)30-14-8-5-11-26(30)34(42)38-20-24-9-3-6-12-28(24)37/h3-18,21,31,33,39H,19-20H2,1-2H3,(H,38,42)/t31-,33?/m0/s1
• InChIKey: VAEOBYPVVWXGBO-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-[(2-fluorophenyl)methyl]benzamide
• IUPAC Traditional name: N-[(2-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: 164264644
• PubChem CID: 16402398

CALCULATED PROPERTIES

• Acid pKa: 12.884478
• 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: 64.21855 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