5-hydroxy-10-(2-oxo-1,2-dihydropyridin-3-yl)-14-(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

• ChemBase ID: 228134
• Molecular Formular: C20H16N4O4
• Molecular Mass: 376.36544
• Monoisotopic Mass: 376.11715501
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2c(=O)[nH]ccc2)oc2c1ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)oc1c2nc2c(c1c1ccc[nH]c1=O)c(=O)[nH]n2C(C)C
• InChI: InChI=1S/C20H16N4O4/c1-9(2)24-18-15(20(27)23-24)14(12-4-3-7-21-19(12)26)17-16(22-18)11-6-5-10(25)8-13(11)28-17/h3-9,25H,1-2H3,(H,21,26)(H,23,27)
• InChIKey: SMXXVSIMGNURKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-10-(2-oxo-1,2-dihydropyridin-3-yl)-14-(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one
• IUPAC Traditional name: 5-hydroxy-14-isopropyl-10-(2-oxo-1H-pyridin-3-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

Database IDs

• PubChem SID: 164284044
• PubChem CID: 71755252

CALCULATED PROPERTIES

• Acid pKa: 9.006262
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.12175
• LogD (pH = 7.4): 2.1113737
• Log P: 2.1219177
• Molar Refractivity: 113.1054 cm^3
• Polarizability: 39.975864 Å^3
• Polar Surface Area: 107.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds