4-(1-phenylethyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase ID: 206318
• Molecular Formular: C22H21NO3
• Molecular Mass: 347.40704
• Monoisotopic Mass: 347.15214354
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)CCC2)C(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCC3
• InChI: InChI=1S/C22H21NO3/c1-14(15-6-3-2-4-7-15)23-12-19-20(25-13-23)11-10-17-16-8-5-9-18(16)22(24)26-21(17)19/h2-4,6-7,10-11,14H,5,8-9,12-13H2,1H3
• InChIKey: WQTPFZRODSHMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-phenylethyl)-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one
• IUPAC Traditional name: 4-(1-phenylethyl)-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one

Database IDs

• PubChem SID: 164262228
• PubChem CID: 5168700

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.223116
• LogD (pH = 7.4): 4.3210936
• Log P: 4.322497
• Molar Refractivity: 99.8643 cm^3
• Polarizability: 38.922733 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds