14-cycloheptyl-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: 226881
• Molecular Formular: C24H22N4O3
• Molecular Mass: 414.45648
• Monoisotopic Mass: 414.16919058
• SMILES: c12c(n([nH]c1=O)C1CCCCCC1)nc1c(c2c2cnccc2)oc2c1ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)oc1c2nc2c(c1c1cccnc1)c(=O)[nH]n2C1CCCCCC1
• InChI: InChI=1S/C24H22N4O3/c29-16-9-10-17-18(12-16)31-22-19(14-6-5-11-25-13-14)20-23(26-21(17)22)28(27-24(20)30)15-7-3-1-2-4-8-15/h5-6,9-13,15,29H,1-4,7-8H2,(H,27,30)
• InChIKey: HWBBCJHQXLTVMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cycloheptyl-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-cycloheptyl-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: 164282791
• PubChem CID: 71754029

CALCULATED PROPERTIES

• Acid pKa: 9.009236
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.278742
• LogD (pH = 7.4): 4.2993326
• Log P: 4.310223
• Molar Refractivity: 126.0931 cm^3
• Polarizability: 47.42539 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