6-(4-methoxyphenyl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15)-tetraen-16-one

• ChemBase ID: 206461
• Molecular Formular: C22H21NO4
• Molecular Mass: 363.40644
• Monoisotopic Mass: 363.14705816
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C22H21NO4/c1-13-20-14(10-19-17-4-3-5-18(17)22(24)27-21(13)19)11-23(12-26-20)15-6-8-16(25-2)9-7-15/h6-10H,3-5,11-12H2,1-2H3
• InChIKey: IRXRHWKPZFUEKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxyphenyl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one
• IUPAC Traditional name: 6-(4-methoxyphenyl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one

Database IDs

• PubChem SID: 164262371
• PubChem CID: 1775630

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4283195
• LogD (pH = 7.4): 4.4283195
• Log P: 4.4283195
• Molar Refractivity: 102.8358 cm^3
• Polarizability: 39.13425 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