N-[(2-chlorophenyl)methyl]-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: 215151
• Molecular Formular: C33H24ClFN4O3
• Molecular Mass: 579.0200632
• Monoisotopic Mass: 578.15209655
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2)c1c(C(=O)NCc2c(Cl)cccc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C33H24ClFN4O3/c34-25-10-4-1-7-20(25)18-36-31(40)23-9-3-6-12-27(23)39-32(41)28-17-24-22-8-2-5-11-26(22)37-29(24)30(38(28)33(39)42)19-13-15-21(35)16-14-19/h1-16,28,30,37H,17-18H2,(H,36,40)/t28-,30?/m0/s1
• InChIKey: JWCUWDYKPCPCEG-MBCWZBCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-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: 164271061
• PubChem CID: 16405783

CALCULATED PROPERTIES

• Acid pKa: 12.88723
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.9799476
• LogD (pH = 7.4): 5.979946
• Log P: 5.9799476
• Molar Refractivity: 157.1403 cm^3
• Polarizability: 60.644108 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