9-[3-(dimethylamino)propyl]-13-nitro-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one

• ChemBase ID: 128637
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: [O-][N+](=O)c1ccc2Oc3c(N(C(=O)c2c1)CCCN(C)C)cccc3
• Canonical SMILES: CN(CCCN1c2ccccc2Oc2c(C1=O)cc(cc2)[N+](=O)[O-])C
• InChI: InChI=1S/C18H19N3O4/c1-19(2)10-5-11-20-15-6-3-4-7-17(15)25-16-9-8-13(21(23)24)12-14(16)18(20)22/h3-4,6-9,12H,5,10-11H2,1-2H3
• InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[3-(dimethylamino)propyl]-13-nitro-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
• IUPAC Traditional name: nitroxazepine
• Synonyms: Nitroxazepine

Database IDs

• CAS Number: 16398-39-3
• PubChem SID: 162222944
• PubChem CID: 27857
• Chemspider ID: 25919
• Wikipedia Title: Nitroxazepine

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.84869665
• LogD (pH = 7.4): 0.5831173
• Log P: 2.4748266
• Molar Refractivity: 95.0994 cm^3
• Polarizability: 35.54702 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only