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

• ChemBase ID: 205164
• Molecular Formular: C29H23NO3
• Molecular Mass: 433.49782
• Monoisotopic Mass: 433.1677936
• SMILES: c12c3c(OCN(C3)CC(c3ccccc3)c3ccccc3)ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c2c1cccc2)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H23NO3/c31-29-24-14-8-7-13-22(24)23-15-16-27-26(28(23)33-29)18-30(19-32-27)17-25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-16,25H,17-19H2
• InChIKey: VFZUSZSVHMOHTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-diphenylethyl)-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-(2,2-diphenylethyl)-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: 164261074
• PubChem CID: 1772124

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.9586487
• LogD (pH = 7.4): 6.156336
• Log P: 6.15954
• Molar Refractivity: 128.7197 cm^3
• Polarizability: 51.129597 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds