2,4-dichloro-N-[(8S)-2,2-dimethyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]benzamide

• ChemBase ID: 191955
• Molecular Formular: C23H20Cl2N4O3
• Molecular Mass: 471.3359
• Monoisotopic Mass: 470.09124588
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)NC(=O)c1c(cc(cc1)Cl)Cl)c1c([nH]2)cccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)NN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H20Cl2N4O3/c1-23(2)20-15(13-5-3-4-6-17(13)26-20)10-18-22(32)28(11-19(30)29(18)23)27-21(31)14-8-7-12(24)9-16(14)25/h3-9,18,26H,10-11H2,1-2H3,(H,27,31)/t18-/m0/s1
• InChIKey: HLLBMPXTCIHPMV-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-N-[(8S)-2,2-dimethyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]benzamide
• IUPAC Traditional name: 2,4-dichloro-N-[(8S)-2,2-dimethyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]benzamide

Database IDs

• PubChem SID: 164247865
• PubChem CID: 1769856

CALCULATED PROPERTIES

• Acid pKa: 12.354619
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1781566
• LogD (pH = 7.4): 3.1781526
• Log P: 3.1781566
• Molar Refractivity: 121.3382 cm^3
• Polarizability: 47.438004 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds