4-phenyl-5,8-dioxa-3-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase ID: 191627
• Molecular Formular: C16H9NO3
• Molecular Mass: 263.24756
• Monoisotopic Mass: 263.05824315
• SMILES: c12c(nc(oc1=O)c1ccccc1)c1c(o2)cccc1
• Canonical SMILES: O=c1oc(nc2c1oc1c2cccc1)c1ccccc1
• InChI: InChI=1S/C16H9NO3/c18-16-14-13(11-8-4-5-9-12(11)19-14)17-15(20-16)10-6-2-1-3-7-10/h1-9H
• InChIKey: RUCMBASSSMBWEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-5,8-dioxa-3-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC Traditional name: 4-phenyl-5,8-dioxa-3-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one

Database IDs

• PubChem SID: 164247537
• PubChem CID: 621851

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4359
• LogD (pH = 7.4): 3.4359
• Log P: 3.4359
• Molar Refractivity: 74.8292 cm^3
• Polarizability: 28.69711 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds