6-(5-chloro-2,4-dimethoxyphenyl)-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: 206851
• Molecular Formular: C23H22ClNO5
• Molecular Mass: 427.87748
• Monoisotopic Mass: 427.11865049
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(c2cc(c(cc2OC)OC)Cl)C1
• Canonical SMILES: COc1cc(OC)c(cc1N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCC2)Cl
• InChI: InChI=1S/C23H22ClNO5/c1-12-21-13(7-16-14-5-4-6-15(14)23(26)30-22(12)16)10-25(11-29-21)18-8-17(24)19(27-2)9-20(18)28-3/h7-9H,4-6,10-11H2,1-3H3
• InChIKey: LEXAPIPNENEWDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-chloro-2,4-dimethoxyphenyl)-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-(5-chloro-2,4-dimethoxyphenyl)-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: 164262761
• PubChem CID: 1777389

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.874693
• LogD (pH = 7.4): 4.874693
• Log P: 4.874693
• Molar Refractivity: 114.1038 cm^3
• Polarizability: 43.571484 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds