DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:58:01 UTC
Update Date	2025-03-21 18:05:32 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00057452
Frequency	55.2
Structure
Chemical Formula	C₂₆H₂₈ClFN₄O₄
Molecular Mass	514.1783
SMILES	CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(F)cc4Cl)O3)cc2)CC1
InChI Key	IUOAUUVPRAPCEX-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organoheterocyclic compounds
Class	diazinanes
Subclass	piperazines
Direct Parent	phenylpiperazines
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1,3-dioxolanes acetamides alkyl aryl ethers amino acids and derivatives aminophenyl ethers aniline and substituted anilines aryl chlorides aryl fluorides azacyclic compounds carbonyl compounds carboxylic acids and derivatives chlorobenzenes dialkylarylamines fluorobenzenes heteroaromatic compounds hydrocarbon derivatives imidazoles ketals n-arylpiperazines n-substituted imidazoles organic oxides organochlorides organofluorides organopnictogen compounds oxacyclic compounds phenoxy compounds tertiary carboxylic acid amides
Substituents	phenol ether monocyclic benzene moiety amino acid or derivatives organochloride acetal ketal organonitrogen compound aminophenyl ether acetamide aryl chloride chlorobenzene azacycle heteroaromatic compound aryl halide phenylpiperazine hydrocarbon derivative halobenzene phenoxy compound amine aryl fluoride meta-dioxolane carbonyl group ether aromatic heteromonocyclic compound alkyl aryl ether carboxylic acid derivative organohalogen compound fluorobenzene organic oxide imidazole tertiary aliphatic/aromatic amine tertiary carboxylic acid amide organopnictogen compound dialkylarylamine tertiary amine azole n-substituted imidazole organofluoride aniline or substituted anilines carboxamide group oxacycle organic oxygen compound benzenoid organic nitrogen compound n-arylpiperazine organooxygen compound

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