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-phenylbutan-2-yl)benzamide

• ChemBase ID: 214839
• Molecular Formular: C36H31FN4O3
• Molecular Mass: 586.6547432
• Monoisotopic Mass: 586.23801909
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2)c1c(C(=O)NC(CCc2ccccc2)C)cccc1
• Canonical SMILES: Fc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NC(CCc1ccccc1)C
• InChI: InChI=1S/C36H31FN4O3/c1-22(15-16-23-9-3-2-4-10-23)38-34(42)27-12-6-8-14-30(27)41-35(43)31-21-28-26-11-5-7-13-29(26)39-32(28)33(40(31)36(41)44)24-17-19-25(37)20-18-24/h2-14,17-20,22,31,33,39H,15-16,21H2,1H3,(H,38,42)/t22?,31-,33?/m0/s1
• InChIKey: MSALAUKAXINPJB-WYRIATIFSA-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-phenylbutan-2-yl)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-phenylbutan-2-yl)benzamide

Database IDs

• PubChem SID: 164270749
• PubChem CID: 16405510

CALCULATED PROPERTIES

• Acid pKa: 12.899103
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.5257072
• LogD (pH = 7.4): 6.5257063
• Log P: 6.5257077
• Molar Refractivity: 166.1103 cm^3
• Polarizability: 64.30041 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds