N-cyclooctyl-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: 214785
• Molecular Formular: C34H33FN4O3
• Molecular Mass: 564.6492232
• Monoisotopic Mass: 564.25366916
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2)c1c(C(=O)NC2CCCCCCC2)cccc1
• Canonical SMILES: Fc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C34H33FN4O3/c35-22-18-16-21(17-19-22)31-30-26(24-12-6-8-14-27(24)37-30)20-29-33(41)39(34(42)38(29)31)28-15-9-7-13-25(28)32(40)36-23-10-4-2-1-3-5-11-23/h6-9,12-19,23,29,31,37H,1-5,10-11,20H2,(H,36,40)/t29-,31?/m0/s1
• InChIKey: ODWCHDUQYQLXJP-QHSFNAQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclooctyl-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-cyclooctyl-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: 164270695
• PubChem CID: 16405462

CALCULATED PROPERTIES

• Acid pKa: 12.898929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.339837
• LogD (pH = 7.4): 6.339836
• Log P: 6.3398376
• Molar Refractivity: 157.9391 cm^3
• Polarizability: 61.34231 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