5-hydroxy-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

• ChemBase ID: 170464
• Molecular Formular: C13H9NO3
• Molecular Mass: 227.21546
• Monoisotopic Mass: 227.05824315
• SMILES: C1(=O)Nc2c(Oc3c1cccc3)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)Oc1ccccc1C(=O)N2
• InChI: InChI=1S/C13H9NO3/c15-8-5-6-10-12(7-8)17-11-4-2-1-3-9(11)13(16)14-10/h1-7,15H,(H,14,16)
• InChIKey: OJFWDCZWXVYQLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• IUPAC Traditional name: 5-hydroxy-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• Synonyms: 7-Hydroxydibenz[b,f][1,4]oxazepin-11(10H)-one

Database IDs

• CAS Number: 60287-11-8
• PubChem SID: 164226374
• PubChem CID: 12286494

CALCULATED PROPERTIES

• Acid pKa: 9.028024
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2884796
• LogD (pH = 7.4): 2.2786233
• Log P: 2.2886066
• Molar Refractivity: 63.7552 cm^3
• Polarizability: 23.549433 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H941165

A metabolite of Dibenzoxazepine.

REFERENCES

• French, M.C. et al.: Xenobiotica, 13, 345 (1983)
• Harrison, J.M. et al.: Experientia, 34, 698 (1983)