5-hydroxy-10-(4-methoxyphenyl)-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: 227010
• Molecular Formular: C22H19N3O4
• Molecular Mass: 389.40396
• Monoisotopic Mass: 389.1375561
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2ccc(cc2)OC)oc2c1ccc(c2)O
• Canonical SMILES: COc1ccc(cc1)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3)O
• InChI: InChI=1S/C22H19N3O4/c1-11(2)25-21-18(22(27)24-25)17(12-4-7-14(28-3)8-5-12)20-19(23-21)15-9-6-13(26)10-16(15)29-20/h4-11,26H,1-3H3,(H,24,27)
• InChIKey: HPFNBGLLMQUIIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-10-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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: 164282920
• PubChem CID: 71754152

CALCULATED PROPERTIES

• Acid pKa: 9.009409
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8991413
• LogD (pH = 7.4): 3.8892882
• Log P: 3.8997679
• Molar Refractivity: 118.2654 cm^3
• Polarizability: 44.18969 Å^3
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds