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]-N-(6-methylheptan-2-yl)benzamide

• ChemBase ID: 215309
• Molecular Formular: C34H35FN4O3
• Molecular Mass: 566.6651032
• Monoisotopic Mass: 566.26931922
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2)c1c(C(=O)NC(CCCC(C)C)C)cccc1
• Canonical SMILES: CC(CCCC(NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)F)c1c(C2)c2ccccc2[nH]1)C)C
• InChI: InChI=1S/C34H35FN4O3/c1-20(2)9-8-10-21(3)36-32(40)25-12-5-7-14-28(25)39-33(41)29-19-26-24-11-4-6-13-27(24)37-30(26)31(38(29)34(39)42)22-15-17-23(35)18-16-22/h4-7,11-18,20-21,29,31,37H,8-10,19H2,1-3H3,(H,36,40)/t21?,29-,31?/m0/s1
• InChIKey: UHIVCBYOSUWBFO-GYTYDXBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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]-N-(6-methylheptan-2-yl)benzamide
• IUPAC Traditional name: 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]-N-(6-methylheptan-2-yl)benzamide

Database IDs

• PubChem SID: 164271219
• PubChem CID: 16405914

CALCULATED PROPERTIES

• Acid pKa: 12.899111
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.56806
• LogD (pH = 7.4): 6.5680585
• Log P: 6.56806
• Molar Refractivity: 159.7659 cm^3
• Polarizability: 62.07073 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds