N-benzyl-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: 213487
• Molecular Formular: C33H25FN4O3
• Molecular Mass: 544.5750032
• Monoisotopic Mass: 544.1910689
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2)c1c(C(=O)NCc2ccccc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCc1ccccc1
• InChI: InChI=1S/C33H25FN4O3/c34-22-16-14-21(15-17-22)30-29-25(23-10-4-6-12-26(23)36-29)18-28-32(40)38(33(41)37(28)30)27-13-7-5-11-24(27)31(39)35-19-20-8-2-1-3-9-20/h1-17,28,30,36H,18-19H2,(H,35,39)/t28-,30?/m0/s1
• InChIKey: DZZVVUBUDJBKPV-MBCWZBCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-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-benzyl-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: 164269397
• PubChem CID: 16405076

CALCULATED PROPERTIES

• Acid pKa: 12.891738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.3759027
• LogD (pH = 7.4): 5.375901
• Log P: 5.3759027
• Molar Refractivity: 152.3355 cm^3
• Polarizability: 58.771545 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