6-(furan-2-ylmethyl)-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: 204187
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(C1)Cc1occc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c2c1CCC2)Cc1ccco1
• InChI: InChI=1S/C20H19NO4/c1-12-18-13(9-21(11-24-18)10-14-4-3-7-23-14)8-17-15-5-2-6-16(15)20(22)25-19(12)17/h3-4,7-8H,2,5-6,9-11H2,1H3
• InChIKey: HFXDKFBMZMQTRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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: 164260097
• PubChem CID: 1768054

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4479213
• LogD (pH = 7.4): 3.4791768
• Log P: 3.4795902
• Molar Refractivity: 92.8776 cm^3
• Polarizability: 35.714275 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds