14-cyclohexyl-5-hydroxy-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: 227062
• Molecular Formular: C23H20N4O3
• Molecular Mass: 400.4299
• Monoisotopic Mass: 400.15354052
• SMILES: c12c(n([nH]c1=O)C1CCCCC1)nc1c(c2c2cnccc2)oc2c1ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)oc1c2nc2c(c1c1cccnc1)c(=O)[nH]n2C1CCCCC1
• InChI: InChI=1S/C23H20N4O3/c28-15-8-9-16-17(11-15)30-21-18(13-5-4-10-24-12-13)19-22(25-20(16)21)27(26-23(19)29)14-6-2-1-3-7-14/h4-5,8-12,14,28H,1-3,6-7H2,(H,26,29)
• InChIKey: KMOLPRBWNUSXEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclohexyl-5-hydroxy-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: 14-cyclohexyl-5-hydroxy-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: 164282972
• PubChem CID: 71754200

CALCULATED PROPERTIES

• Acid pKa: 9.009236
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.834173
• LogD (pH = 7.4): 3.854764
• Log P: 3.8656545
• Molar Refractivity: 121.4921 cm^3
• Polarizability: 45.57999 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