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

• ChemBase ID: 206525
• Molecular Formular: C23H23NO3
• Molecular Mass: 361.43362
• Monoisotopic Mass: 361.1677936
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)CCCC2)C(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCCC3
• InChI: InChI=1S/C23H23NO3/c1-15(16-7-3-2-4-8-16)24-13-20-21(26-14-24)12-11-18-17-9-5-6-10-19(17)23(25)27-22(18)20/h2-4,7-8,11-12,15H,5-6,9-10,13-14H2,1H3
• InChIKey: UMKDGGJRDWHREM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-phenylethyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one
• IUPAC Traditional name: 4-(1-phenylethyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one

Database IDs

• PubChem SID: 164262435
• PubChem CID: 4442117

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6676826
• LogD (pH = 7.4): 4.765662
• Log P: 4.767066
• Molar Refractivity: 104.4653 cm^3
• Polarizability: 40.766533 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