N-(4-fluorophenyl)-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: 213006
• Molecular Formular: C33H25FN4O3
• Molecular Mass: 544.5750032
• Monoisotopic Mass: 544.1910689
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)Nc2ccc(F)cc2)cccc1
• Canonical SMILES: Cc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C33H25FN4O3/c1-19-10-12-20(13-11-19)30-29-25(23-6-2-4-8-26(23)36-29)18-28-32(40)38(33(41)37(28)30)27-9-5-3-7-24(27)31(39)35-22-16-14-21(34)15-17-22/h2-17,28,30,36H,18H2,1H3,(H,35,39)/t28-,30?/m0/s1
• InChIKey: RLGHHWUJFYTWLK-MBCWZBCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-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-(4-fluorophenyl)-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: 164268916
• PubChem CID: 16404797

CALCULATED PROPERTIES

• Acid pKa: 11.068452
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.1824183
• LogD (pH = 7.4): 6.182331
• Log P: 6.1824193
• Molar Refractivity: 154.3225 cm^3
• Polarizability: 58.87884 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds