5-hydroxy-14-(propan-2-yl)-10-(pyridin-3-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: 227166
• Molecular Formular: C20H16N4O3
• Molecular Mass: 360.36604
• Monoisotopic Mass: 360.12224039
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2cnccc2)oc2c1ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)oc1c2nc2c(c1c1cccnc1)c(=O)[nH]n2C(C)C
• InChI: InChI=1S/C20H16N4O3/c1-10(2)24-19-16(20(26)23-24)15(11-4-3-7-21-9-11)18-17(22-19)13-6-5-12(25)8-14(13)27-18/h3-10,25H,1-2H3,(H,23,26)
• InChIKey: LLGWMFHBMSAUMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-14-(propan-2-yl)-10-(pyridin-3-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-(pyridin-3-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

Database IDs

• PubChem SID: 164283076
• PubChem CID: 71754298

CALCULATED PROPERTIES

• Acid pKa: 9.009235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8082833
• LogD (pH = 7.4): 2.8288763
• Log P: 2.8397667
• Molar Refractivity: 109.6453 cm^3
• Polarizability: 40.78021 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds