5,6-dihydroxy-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: 227328
• Molecular Formular: C15H13N3O4
• Molecular Mass: 299.28142
• Monoisotopic Mass: 299.09060591
• SMILES: c12n([nH]c(=O)c1cc1c(n2)c2c(o1)c(c(cc2)O)O)C(C)C
• Canonical SMILES: Oc1ccc2c(c1O)oc1c2nc2c(c1)c(=O)[nH]n2C(C)C
• InChI: InChI=1S/C15H13N3O4/c1-6(2)18-14-8(15(21)17-18)5-10-11(16-14)7-3-4-9(19)12(20)13(7)22-10/h3-6,19-20H,1-2H3,(H,17,21)
• InChIKey: LPBJZTYJPVHQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydroxy-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: 5,6-dihydroxy-14-isopropyl-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: 164283238
• PubChem CID: 71754456

CALCULATED PROPERTIES

• Acid pKa: 7.1457653
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0969417
• LogD (pH = 7.4): 1.6617976
• Log P: 2.1066487
• Molar Refractivity: 88.6469 cm^3
• Polarizability: 31.312426 Å^3
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds