RefMet Compound Details

RefMet IDRM0029945
MW structure58802 (View MW Metabolite Database details)
RefMet nameAzelastine
Systematic name4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)-1,2-dihydrophthalazin-1-one
SMILESCN1CCC[C@@H](CC1)n1c(=O)c2ccccc2c(Cc2ccc(cc2)Cl)n1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass381.160790 (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
FormulaC22H24ClN3OView other entries in RefMet with this formula
InChIInChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H
2,1H3/t18-/m0/s1
InChIKeyMBUVEWMHONZEQD-SFHVURJKSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganoheterocyclic compounds
Main ClassPhthalazines
Sub ClassPhthalazinones
Pubchem CID12831281
ChEBI ID55363
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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