N-(4-fluorophenyl)-4-[(15S)-10-(4-methoxyphenyl)-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: 215276
• Molecular Formular: C33H25FN4O4
• Molecular Mass: 560.5744032
• Monoisotopic Mass: 560.18598352
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1ccc(C(=O)Nc2ccc(F)cc2)cc1
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C33H25FN4O4/c1-42-24-16-8-19(9-17-24)30-29-26(25-4-2-3-5-27(25)36-29)18-28-32(40)37(33(41)38(28)30)23-14-6-20(7-15-23)31(39)35-22-12-10-21(34)11-13-22/h2-17,28,30,36H,18H2,1H3,(H,35,39)/t28-,30?/m0/s1
• InChIKey: GMJFYCNMHOVERI-MBCWZBCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-4-[(15S)-10-(4-methoxyphenyl)-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)-4-[(15S)-10-(4-methoxyphenyl)-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: 164271186
• PubChem CID: 16405887

CALCULATED PROPERTIES

• Acid pKa: 11.457362
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.5113263
• LogD (pH = 7.4): 5.5112906
• Log P: 5.511327
• Molar Refractivity: 155.7445 cm^3
• Polarizability: 59.63139 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds