4-(furan-2-ylmethyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase ID: 200137
• Molecular Formular: C20H15NO4
• Molecular Mass: 333.3374
• Monoisotopic Mass: 333.10010797
• SMILES: c12c3c(OCN(C3)Cc3occc3)ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c2c1cccc2)Cc1ccco1
• InChI: InChI=1S/C20H15NO4/c22-20-16-6-2-1-5-14(16)15-7-8-18-17(19(15)25-20)11-21(12-24-18)10-13-4-3-9-23-13/h1-9H,10-12H2
• InChIKey: FHOPZEMRXPEYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-ylmethyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one
• IUPAC Traditional name: 4-(furan-2-ylmethyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one

Database IDs

• PubChem SID: 164256047
• PubChem CID: 908389

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4302695
• LogD (pH = 7.4): 3.4323225
• Log P: 3.4323487
• Molar Refractivity: 91.789 cm^3
• Polarizability: 36.554783 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