methyl 4-{7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11(16),12,14-pentaen-2-yl}benzoate

• ChemBase ID: 189302
• Molecular Formular: C23H17N3O5
• Molecular Mass: 415.39818
• Monoisotopic Mass: 415.11682066
• SMILES: c12c(c(=O)[nH]c(=O)n1C)C(C1=C(N2)c2c(C1=O)cccc2)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1C2=C(Nc3c1c(=O)[nH]c(=O)n3C)c1c(C2=O)cccc1
• InChI: InChI=1S/C23H17N3O5/c1-26-20-17(21(28)25-23(26)30)15(11-7-9-12(10-8-11)22(29)31-2)16-18(24-20)13-5-3-4-6-14(13)19(16)27/h3-10,15,24H,1-2H3,(H,25,28,30)
• InChIKey: QUNJVLSEWUVDNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),3(8),11(16),12,14-pentaen-2-yl}benzoate
• IUPAC Traditional name: methyl 4-{7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),3(8),11(16),12,14-pentaen-2-yl}benzoate

Database IDs

• PubChem SID: 164245212
• PubChem CID: 3145922

CALCULATED PROPERTIES

• Acid pKa: 9.378409
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.758567
• LogD (pH = 7.4): 1.7541733
• Log P: 1.7586831
• Molar Refractivity: 122.0065 cm^3
• Polarizability: 41.957138 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds