4-[(2-methoxyphenyl)methyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase ID: 207362
• Molecular Formular: C22H21NO4
• Molecular Mass: 363.40644
• Monoisotopic Mass: 363.14705816
• SMILES: c12c3c(OCN(C3)Cc3c(OC)cccc3)ccc2c2c(c(=O)o1)CCC2
• Canonical SMILES: COc1ccccc1CN1COc2c(C1)c1oc(=O)c3c(c1cc2)CCC3
• InChI: InChI=1S/C22H21NO4/c1-25-19-8-3-2-5-14(19)11-23-12-18-20(26-13-23)10-9-16-15-6-4-7-17(15)22(24)27-21(16)18/h2-3,5,8-10H,4,6-7,11-13H2,1H3
• InChIKey: PLYKMMMTQBOTKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methoxyphenyl)methyl]-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-[(2-methoxyphenyl)methyl]-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: 164263272
• PubChem CID: 1779516

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7242982
• LogD (pH = 7.4): 3.747941
• Log P: 3.7482507
• Molar Refractivity: 101.9087 cm^3
• Polarizability: 39.593643 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds