N-[2-(2-fluorophenyl)ethyl]-2-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

• ChemBase ID: 209309
• Molecular Formular: C35H29FN4O3
• Molecular Mass: 572.6281632
• Monoisotopic Mass: 572.22236903
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)NCCc2c(F)cccc2)cccc1
• Canonical SMILES: Cc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C35H29FN4O3/c1-21-14-16-23(17-15-21)32-31-26(24-9-3-6-12-28(24)38-31)20-30-34(42)40(35(43)39(30)32)29-13-7-4-10-25(29)33(41)37-19-18-22-8-2-5-11-27(22)36/h2-17,30,32,38H,18-20H2,1H3,(H,37,41)/t30-,32?/m0/s1
• InChIKey: IXWMJQXHWPADGG-TZYYSAMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)ethyl]-2-[(15S)-10-(4-methylphenyl)-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
• IUPAC Traditional name: N-[2-(2-fluorophenyl)ethyl]-2-[(15S)-10-(4-methylphenyl)-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: 164265219
• PubChem CID: 16402712

CALCULATED PROPERTIES

• Acid pKa: 12.893228
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.177985
• LogD (pH = 7.4): 6.1779838
• Log P: 6.177985
• Molar Refractivity: 162.1317 cm^3
• Polarizability: 62.379997 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