cyclohexyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate

• ChemBase ID: 187043
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: c1(c(=O)oc2c3c4c(cc2c1)CCCN4CCC3)C(=O)OC1CCCCC1
• Canonical SMILES: O=C(c1cc2cc3CCCN4c3c(c2oc1=O)CCC4)OC1CCCCC1
• InChI: InChI=1S/C22H25NO4/c24-21(26-16-7-2-1-3-8-16)18-13-15-12-14-6-4-10-23-11-5-9-17(19(14)23)20(15)27-22(18)25/h12-13,16H,1-11H2
• InChIKey: QRGVBGXSKFEOTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate
• IUPAC Traditional name: cyclohexyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate

Database IDs

• PubChem SID: 164242953
• PubChem CID: 1757069

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6215816
• LogD (pH = 7.4): 4.6260023
• Log P: 4.626059
• Molar Refractivity: 103.656 cm^3
• Polarizability: 39.207592 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds