5,6-dihydroxy-10-(3-hydroxyphenyl)-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: 227692
• Molecular Formular: C21H17N3O5
• Molecular Mass: 391.37678
• Monoisotopic Mass: 391.11682066
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2cc(O)ccc2)oc2c1ccc(c2O)O
• Canonical SMILES: Oc1cccc(c1)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O
• InChI: InChI=1S/C21H17N3O5/c1-9(2)24-20-15(21(28)23-24)14(10-4-3-5-11(25)8-10)19-16(22-20)12-6-7-13(26)17(27)18(12)29-19/h3-9,25-27H,1-2H3,(H,23,28)
• InChIKey: QQFCFBFWEUEDKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydroxy-10-(3-hydroxyphenyl)-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-10-(3-hydroxyphenyl)-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: 164283602
• PubChem CID: 71754815

CALCULATED PROPERTIES

• Acid pKa: 7.120375
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.4393108
• LogD (pH = 7.4): 2.9933243
• Log P: 3.4503086
• Molar Refractivity: 115.764 cm^3
• Polarizability: 42.867386 Å^3
• Polar Surface Area: 119.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds