4-(3-methoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase ID: 207418
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)CCC2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCC3
• InChI: InChI=1S/C21H19NO4/c1-24-14-5-2-4-13(10-14)22-11-18-19(25-12-22)9-8-16-15-6-3-7-17(15)21(23)26-20(16)18/h2,4-5,8-10H,3,6-7,11-12H2,1H3
• InChIKey: ADCISUHHOKFNIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one
• IUPAC Traditional name: 4-(3-methoxyphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one

Database IDs

• PubChem SID: 164263328
• PubChem CID: 1779702

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.914898
• LogD (pH = 7.4): 3.914898
• Log P: 3.914898
• Molar Refractivity: 97.7946 cm^3
• Polarizability: 37.369938 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds