13-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-14-one

• ChemBase ID: 190115
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: n12c3c(c4c1c(CCC2)ccc4)CCOC3=O
• Canonical SMILES: O=C1OCCc2c1n1CCCc3c1c2ccc3
• InChI: InChI=1S/C14H13NO2/c16-14-13-11(6-8-17-14)10-5-1-3-9-4-2-7-15(13)12(9)10/h1,3,5H,2,4,6-8H2
• InChIKey: GBVHZJDVIOSLSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-oxa-1-azatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-5(16),6,8,10(15)-tetraen-14-one
• IUPAC Traditional name: 13-oxa-1-azatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-5(16),6,8,10(15)-tetraen-14-one

Database IDs

• PubChem SID: 164246025
• PubChem CID: 905011

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5435076
• LogD (pH = 7.4): 2.5435076
• Log P: 2.5435076
• Molar Refractivity: 65.1642 cm^3
• Polarizability: 25.713865 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds