5,6-dihydroxy-10-phenyl-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: 227453
• Molecular Formular: C21H17N3O4
• Molecular Mass: 375.37738
• Monoisotopic Mass: 375.12190604
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2ccccc2)oc2c1ccc(c2O)O
• Canonical SMILES: Oc1ccc2c(c1O)oc1c2nc2c(c1c1ccccc1)c(=O)[nH]n2C(C)C
• InChI: InChI=1S/C21H17N3O4/c1-10(2)24-20-15(21(27)23-24)14(11-6-4-3-5-7-11)19-16(22-20)12-8-9-13(25)17(26)18(12)28-19/h3-10,25-26H,1-2H3,(H,23,27)
• InChIKey: ZQKGRRVDKAHGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydroxy-10-phenyl-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-10-phenyl-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: 164283363
• PubChem CID: 71754583

CALCULATED PROPERTIES

• Acid pKa: 7.1216054
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.7427378
• LogD (pH = 7.4): 3.2991517
• Log P: 3.7538738
• Molar Refractivity: 113.7831 cm^3
• Polarizability: 42.278374 Å^3
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds