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

• ChemBase ID: 204692
• Molecular Formular: C22H17NO3
• Molecular Mass: 343.37528
• Monoisotopic Mass: 343.12084341
• SMILES: c12c3c(OCN(C3)Cc3ccccc3)ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H17NO3/c24-22-18-9-5-4-8-16(18)17-10-11-20-19(21(17)26-22)13-23(14-25-20)12-15-6-2-1-3-7-15/h1-11H,12-14H2
• InChIKey: DPPWDHKFIITPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-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-benzyl-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: 164260602
• PubChem CID: 1769427

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3649955
• LogD (pH = 7.4): 4.3720117
• Log P: 4.3721023
• Molar Refractivity: 99.3981 cm^3
• Polarizability: 39.73033 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