RefMet Compound Details

RefMet IDRM0161025
MW structure53331 (View MW Metabolite Database details)
RefMet nameOlanzapine
Systematic name2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCc1cc2C(=Nc3ccccc3Nc2s1)N1CCN(C)CC1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass312.140867 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC17H20N4SView other entries in RefMet with this formula
InChIInChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
InChIKeyKVWDHTXUZHCGIO-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassAlkaloids
Main ClassAnthranilic acid alkaloids
Sub ClassBenzodiazepine alkaloids
Pubchem CID135398745
ChEBI ID7735
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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