N-(4-ethylphenyl)-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: 214955
• 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)Nc2ccc(cc2)CC)cccc1
• Canonical SMILES: CCc1ccc(cc1)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)F)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C34H27FN4O3/c1-2-20-11-17-23(18-12-20)36-32(40)25-8-4-6-10-28(25)39-33(41)29-19-26-24-7-3-5-9-27(24)37-30(26)31(38(29)34(39)42)21-13-15-22(35)16-14-21/h3-18,29,31,37H,2,19H2,1H3,(H,36,40)/t29-,31?/m0/s1
• InChIKey: GDKRWKOVJMXFJA-QHSFNAQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethylphenyl)-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-(4-ethylphenyl)-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: 164270865
• PubChem CID: 16405615

CALCULATED PROPERTIES

• Acid pKa: 11.734723
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.626988
• LogD (pH = 7.4): 6.626969
• Log P: 6.626988
• Molar Refractivity: 158.9235 cm^3
• Polarizability: 60.719963 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds