2-{4-[5,6-dihydroxy-12-oxo-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-10-yl]phenoxy}acetamide

• ChemBase ID: 227445
• Molecular Formular: C23H20N4O6
• Molecular Mass: 448.4281
• Monoisotopic Mass: 448.13828438
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2ccc(OCC(=O)N)cc2)oc2c1ccc(c2O)O
• Canonical SMILES: NC(=O)COc1ccc(cc1)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O
• InChI: InChI=1S/C23H20N4O6/c1-10(2)27-22-17(23(31)26-27)16(11-3-5-12(6-4-11)32-9-15(24)29)21-18(25-22)13-7-8-14(28)19(30)20(13)33-21/h3-8,10,28,30H,9H2,1-2H3,(H2,24,29)(H,26,31)
• InChIKey: XBQCTIZHGZLVKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[5,6-dihydroxy-12-oxo-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-10-yl]phenoxy}acetamide
• IUPAC Traditional name: 2-(4-{5,6-dihydroxy-14-isopropyl-12-oxo-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-10-yl}phenoxy)acetamide

Database IDs

• PubChem SID: 164283355
• PubChem CID: 71754575

CALCULATED PROPERTIES

• Acid pKa: 7.1215906
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 2.2558713
• LogD (pH = 7.4): 1.8125023
• Log P: 2.2672434
• Molar Refractivity: 128.1531 cm^3
• Polarizability: 47.826534 Å^3
• Polar Surface Area: 151.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds