14-cycloheptyl-5-hydroxy-10-(4-hydroxyphenyl)-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: 227092
• Molecular Formular: C25H23N3O4
• Molecular Mass: 429.46782
• Monoisotopic Mass: 429.16885623
• SMILES: c12c(n([nH]c1=O)C1CCCCCC1)nc1c(c2c2ccc(cc2)O)oc2c1ccc(c2)O
• Canonical SMILES: Oc1ccc(cc1)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCC1)ccc(c3)O
• InChI: InChI=1S/C25H23N3O4/c29-16-9-7-14(8-10-16)20-21-24(28(27-25(21)31)15-5-3-1-2-4-6-15)26-22-18-12-11-17(30)13-19(18)32-23(20)22/h7-13,15,29-30H,1-6H2,(H,27,31)
• InChIKey: OZTGUYSFTWBGFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cycloheptyl-5-hydroxy-10-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-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: 164283002
• PubChem CID: 71754229

CALCULATED PROPERTIES

• Acid pKa: 8.873077
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 5.2236543
• LogD (pH = 7.4): 5.2099633
• Log P: 5.22433
• Molar Refractivity: 130.2309 cm^3
• Polarizability: 48.915764 Å^3
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds