4-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraen-11-yl}-2H,6H,7H,8H-cyclopenta[g]chromen-2-one

• ChemBase ID: 226508
• Molecular Formular: C25H23NO5
• Molecular Mass: 417.45382
• Monoisotopic Mass: 417.15762284
• SMILES: c1(C2=Cc3c(c4c(cc3CCN2C)OCO4)OC)c2c(oc(=O)c1)cc1c(c2)CCC1
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)c1cc(=O)oc2c1cc1CCCc1c2
• InChI: InChI=1S/C25H23NO5/c1-26-7-6-16-10-22-25(30-13-29-22)24(28-2)17(16)11-20(26)18-12-23(27)31-21-9-15-5-3-4-14(15)8-19(18)21/h8-12H,3-7,13H2,1-2H3
• InChIKey: FQJZQMFBNDUKEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraen-11-yl}-2H,6H,7H,8H-cyclopenta[g]chromen-2-one
• IUPAC Traditional name: 4-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraen-11-yl}-6H,7H,8H-cyclopenta[g]chromen-2-one

Database IDs

• PubChem SID: 164282418
• PubChem CID: 71753673

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9112399
• LogD (pH = 7.4): 3.8072913
• Log P: 3.8472106
• Molar Refractivity: 118.2842 cm^3
• Polarizability: 44.285213 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds