14-cycloheptyl-5-hydroxy-10-[4-(propan-2-yl)phenyl]-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: 226561
• Molecular Formular: C28H29N3O3
• Molecular Mass: 455.54816
• Monoisotopic Mass: 455.2208918
• SMILES: c12c(n([nH]c1=O)C1CCCCCC1)nc1c(c2c2ccc(cc2)C(C)C)oc2c1ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)oc1c2nc2c(c1c1ccc(cc1)C(C)C)c(=O)[nH]n2C1CCCCCC1
• InChI: InChI=1S/C28H29N3O3/c1-16(2)17-9-11-18(12-10-17)23-24-27(31(30-28(24)33)19-7-5-3-4-6-8-19)29-25-21-14-13-20(32)15-22(21)34-26(23)25/h9-16,19,32H,3-8H2,1-2H3,(H,30,33)
• InChIKey: ZAKGOBIMFWSUPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cycloheptyl-5-hydroxy-10-[4-(propan-2-yl)phenyl]-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-isopropylphenyl)-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: 164282471
• PubChem CID: 71753724

CALCULATED PROPERTIES

• Acid pKa: 9.009409
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.772333
• LogD (pH = 7.4): 6.7624254
• Log P: 6.7729044
• Molar Refractivity: 142.4408 cm^3
• Polarizability: 53.80262 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds