N-methylparoxetine (CHEBI:94536)

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CHEBI:94536 - N-methylparoxetine

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ChEBI ID	CHEBI:94536
ChEBI Name	N-methylparoxetine
Stars
ASCII Name	N-methylparoxetine
Definition	A member of the class of benzodioxoles that is paroxetine in which the piperidine hydrogen is substituted by a methyl group. It is a drug impurity of the antidepressant, paroxetine.
Last Modified	18 October 2019
Downloads	Molfile

Formula	C20H22FNO3
Net Charge	0
Average Mass	343.398
Monoisotopic Mass	343.15837
SMILES	[H][C@@]1(c2ccc(F)cc2)CCN(C)C[C@H]1COc1ccc2c(c1)OCO2
InChI	InChI=1S/C20H22FNO3/c1-22-9-8-18(14-2-4-16(21)5-3-14)15(11-22)12-23-17-6-7-19-20(10-17)25-13-24-19/h2-7,10,15,18H,8-9,11-13H2,1H3/t15-,18-/m0/s1
InChIKey	MOJZPKOBKCXNKG-YJBOKZPZSA-N

Roles Classification

Chemical Roles:	impurity A chemical role played by any unwanted chemical substance inside a confined amount of liquid, gas, or solid, which differs from the chemical composition of the material or compound. For example, an impurity can be an undesired by-product of a chemical reaction or manufacturing process, a drug contaminant, or can be created upon degradation during storage. Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:	apoptosis inducer Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms. serotonin uptake inhibitor A compound that specifically inhibits the reuptake of serotonin in the brain. This increases the serotonin concentration in the synaptic cleft which then activates serotonin receptors to a greater extent.
Application:	serotonin uptake inhibitor A compound that specifically inhibits the reuptake of serotonin in the brain. This increases the serotonin concentration in the synaptic cleft which then activates serotonin receptors to a greater extent.

ChEBI Ontology

Outgoing Relation(s)
	N-methylparoxetine (CHEBI:94536) has functional parent paroxetine (CHEBI:7936)
	N-methylparoxetine (CHEBI:94536) has role apoptosis inducer (CHEBI:68495)
	N-methylparoxetine (CHEBI:94536) has role impurity (CHEBI:143130)
	N-methylparoxetine (CHEBI:94536) has role serotonin uptake inhibitor (CHEBI:50949)
	N-methylparoxetine (CHEBI:94536) is a aromatic ether (CHEBI:35618)
	N-methylparoxetine (CHEBI:94536) is a benzodioxoles (CHEBI:38298)
	N-methylparoxetine (CHEBI:94536) is a monofluorobenzenes (CHEBI:83575)
	N-methylparoxetine (CHEBI:94536) is a piperidines (CHEBI:26151)
	N-methylparoxetine (CHEBI:94536) is a tertiary amino compound (CHEBI:50996)

IUPAC Name
(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine

Synonyms	Source
(3S-trans)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine	ChEBI
(3S,4R)-N-methylparoxetine	ChEBI
paroxetine related compound F	ChEBI
trans-(−)-N-methylparoxetine	ChEBI

Manual Xrefs	Databases
LSM-5362	LINCS
SK10992003	Patent

Registry Numbers	Sources
Reaxys:7468178	Reaxys
CAS:110429-36-2	ChemIDplus

Citations