(3E)-3-Dibenz(b,e)oxepin-11(6H)-ylidene-N-methyl-1-propanamine

HCID 6433351CAS 1225-56-5

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Grundinformationen

Standard-SMILES: CNCC/C=C1\c2ccccc2COc2ccccc21
InChIKey: HVKCEFHNSNZIHO-MHWRWJLKSA-N
Summenformel: C18H19NO
Durchschnittliche Molmasse: 265,3 g/mol
Monoisotopische Masse: 265,14666423

Überblick

(E)-desmethyldoxepin is the (E)-isomer of desmethyldoxepin.

Namen und Bezeichner

Bevorzugter Name: (3E)-3-Dibenz(b,e)oxepin-11(6H)-ylidene-N-methyl-1-propanamine
IUPAC: (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine

Namen und Synonyme

trans-DesmethyldoxepinDesmethyldoxepin, (E)-Doxepin impurity C67035-76-1J7JTC0A5D6DTXSID60217319(E)-3-(Dibenzo(b,E)oxepin-11(6H)-ylidene)-N-methylpropan-1-amine1-Propanamine, 3-dibenz(b,E)oxepin-11(6H)-ylidene-N-methyl-, (3E)-1-Propanamine, 3-dibenz(b,E)oxepin-11(6H)-ylidene-N-methyl-, (E)-(E)-3-(Dibenzo[b,e]oxepin-11(6H)-ylidene)-N-methylpropan-1-amineRefChem:906009DTXCID10139810

Weitere Namen anzeigen

(3E)-3-Dibenz(b,e)oxepin-11(6H)-ylidene-N-methyl-1-propanamine(E)-Desmethyldoxepin(3E)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N-methylpropan-1-amineUNII-F498JSH8RRUNII-J7JTC0A5D6(E)desmethyldoxepinDoxepin hydrochloride impurity C [EP]DOXEPIN_met004

Datenbank-Bezeichner

CAS: 1225-56-5、67035-76-1
PubChem CID: 6433351
DTXSID: DTXSID60217319
ChEBI: CHEBI:142340
UNII: J7JTC0A5D6
Nikkaji: J1.251.189B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,8
Polarare Oberfläche (TPSA): 21,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 20
Formalladung: 0
Komplexität: 338

Experimentelle und physikochemische Eigenschaften

Collision Cross Section157.72 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 1 Eintrag

Substances that contain a fused three-ring moiety and are used in the treatment of depression. These drugs block the uptake of norepinephrine and serotonin into axon terminals and may block some subtypes of serotonin, adrenergic, and histamine receptors. However, the mechanism of their antidepressant effects is not clear because the therapeutic effects usually take weeks to develop and may reflect compensatory changes in the central nervous system.