N-(3,4-dimethylphenyl)-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]benzamide

• ChemBase ID: 215306
• Molecular Formular: C34H27FN4O3
• Molecular Mass: 558.6015832
• Monoisotopic Mass: 558.20671896
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2)c1c(C(=O)Nc2cc(c(cc2)C)C)cccc1
• Canonical SMILES: Fc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C34H27FN4O3/c1-19-11-16-23(17-20(19)2)36-32(40)25-8-4-6-10-28(25)39-33(41)29-18-26-24-7-3-5-9-27(24)37-30(26)31(38(29)34(39)42)21-12-14-22(35)15-13-21/h3-17,29,31,37H,18H2,1-2H3,(H,36,40)/t29-,31?/m0/s1
• InChIKey: ZQFFRETUGRVFPL-QHSFNAQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-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]benzamide
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-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]benzamide

Database IDs

• PubChem SID: 164271216
• PubChem CID: 16405911

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 11.998282
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.695841
• LogD (pH = 7.4): 6.6958303
• Log P: 6.695841
• Molar Refractivity: 159.3637 cm^3
• Polarizability: 60.6432 Å^3
• Polar Surface Area: 85.51 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds