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

• ChemBase ID: 205716
• Molecular Formular: C23H19NO3
• Molecular Mass: 357.40186
• Monoisotopic Mass: 357.13649347
• SMILES: c12c3c(OCN(C3)CCc3ccccc3)ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: O=c1oc2c3CN(CCc4ccccc4)COc3ccc2c2c1cccc2
• InChI: InChI=1S/C23H19NO3/c25-23-19-9-5-4-8-17(19)18-10-11-21-20(22(18)27-23)14-24(15-26-21)13-12-16-6-2-1-3-7-16/h1-11H,12-15H2
• InChIKey: QMUAMDYXCZAVGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylethyl)-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-(2-phenylethyl)-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: 164261626
• PubChem CID: 1774638

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6141186
• LogD (pH = 7.4): 4.660144
• Log P: 4.6607633
• Molar Refractivity: 104.1531 cm^3
• Polarizability: 41.499622 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds