13-(4-chlorophenyl)-10-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 189870
• Molecular Formular: C20H16ClN3O2
• Molecular Mass: 365.81294
• Monoisotopic Mass: 365.09310445
• SMILES: N1(C(=O)N2C(C1=O)Cc1c([nH]c3c1cccc3)C2C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1C(=O)C2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C20H16ClN3O2/c1-11-18-15(14-4-2-3-5-16(14)22-18)10-17-19(25)24(20(26)23(11)17)13-8-6-12(21)7-9-13/h2-9,11,17,22H,10H2,1H3
• InChIKey: ALBUDBJWMWNMKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(4-chlorophenyl)-10-methyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: 13-(4-chlorophenyl)-10-methyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164245780
• PubChem CID: 3467745

CALCULATED PROPERTIES

• Acid pKa: 12.953295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.670791
• LogD (pH = 7.4): 3.6707897
• Log P: 3.670791
• Molar Refractivity: 98.4722 cm^3
• Polarizability: 38.968525 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds