3-(2,3-dihydro-1,4-benzodioxin-6-yl)-12-methyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase ID: 207446
• Molecular Formular: C24H23NO5
• Molecular Mass: 405.44312
• Monoisotopic Mass: 405.15762284
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OCN(C1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c2c1CCCC2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H23NO5/c1-14-22-15(10-19-17-4-2-3-5-18(17)24(26)30-23(14)19)12-25(13-29-22)16-6-7-20-21(11-16)28-9-8-27-20/h6-7,10-11H,2-5,8-9,12-13H2,1H3
• InChIKey: LPWYBOVVCMWEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-12-methyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-12-methyl-2,4,6,7,8,9-hexahydro-1,11-dioxa-3-azatetraphen-10-one

Database IDs

• PubChem SID: 164263356
• PubChem CID: 1779771

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5436916
• LogD (pH = 7.4): 4.5436916
• Log P: 4.5436916
• Molar Refractivity: 111.931 cm^3
• Polarizability: 42.77627 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds