3-(2H-1,3-benzodioxol-5-ylmethyl)-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase ID: 206767
• Molecular Formular: C24H19NO5
• Molecular Mass: 401.41136
• Monoisotopic Mass: 401.12632271
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1c2OCN(Cc2cc2c1oc(=O)c1c2cccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H19NO5/c1-14-22-16(9-19-17-4-2-3-5-18(17)24(26)30-23(14)19)11-25(12-27-22)10-15-6-7-20-21(8-15)29-13-28-20/h2-9H,10-13H2,1H3
• InChIKey: QWXOMRMUGVYMHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-12-methyl-2,4-dihydro-1,11-dioxa-3-azatetraphen-10-one

Database IDs

• PubChem SID: 164262677
• PubChem CID: 1777146

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.505883
• LogD (pH = 7.4): 4.5087204
• Log P: 4.508757
• Molar Refractivity: 110.2062 cm^3
• Polarizability: 43.918983 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