13-chloro-10-[(2,2,3,3,5,5,6,6-2H8)piperazin-1-yl]-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

• ChemBase ID: 160571
• Molecular Formular: C17H16ClN3O
• Molecular Mass: 313.78144
• Monoisotopic Mass: 313.09818983
• SMILES: O1c2c(C(=Nc3c1cccc3)N1CCNCC1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=Nc1c(O2)cccc1)N1CCNCC1
• InChI: InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2
• InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-10-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• IUPAC Traditional name: 13-chloro-10-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• Synonyms: 2-Chloro-11-(1-piperazinyl-d8)dibenz[b.f][1,4]oxazepine; CL-67772-d8; Asendin-d8; Asendis-d8; Defanyl-d8; Demolox-d8; Moxadil-d8; Amoxapine-d8

Database IDs

• CAS Number: 1189671-27-9
• PubChem SID: 162254706
• PubChem CID: 46780378

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09640505
• LogD (pH = 7.4): 1.6422015
• Log P: 3.0775545
• Molar Refractivity: 89.8164 cm^3
• Polarizability: 33.62036 Å^3
• Polar Surface Area: 36.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 165-168°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A634232

Antidepressant.

REFERENCES

• Takahashi, R., et al.: J. Int. Med. Res., 7, 7 (1979)
• Jue, S.G., et al.: Drugs 24, 1 (1982)