N-benzyl-2-[(15S)-10-(3-chlorophenyl)-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: 214926
• Molecular Formular: C33H25ClN4O3
• Molecular Mass: 561.0296
• Monoisotopic Mass: 560.16151836
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCc2ccccc2)cccc1
• Canonical SMILES: Clc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCc1ccccc1
• InChI: InChI=1S/C33H25ClN4O3/c34-22-12-8-11-21(17-22)30-29-25(23-13-4-6-15-26(23)36-29)18-28-32(40)38(33(41)37(28)30)27-16-7-5-14-24(27)31(39)35-19-20-9-2-1-3-10-20/h1-17,28,30,36H,18-19H2,(H,35,39)/t28-,30?/m0/s1
• InChIKey: IQPJRJQDZRBQPC-MBCWZBCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-[(15S)-10-(3-chlorophenyl)-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-(3-chlorophenyl)-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: 164270836
• PubChem CID: 16405588

CALCULATED PROPERTIES

• Acid pKa: 12.891734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.8372455
• LogD (pH = 7.4): 5.837244
• Log P: 5.8372455
• Molar Refractivity: 156.9239 cm^3
• Polarizability: 60.985428 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