2-(4-bromanylbutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one

Systemtic Name: 2-(4-bromanylbutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one Openeye Name: 2-(4-bromobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one CAS Name: 2-(4-bromobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one IUPAC Name: 2-(4-bromobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one Traditional Name: 2-(4-bromobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one Formula: C20H25BrN2O3 MolecularWeight: 421.3281

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=NN(C(=O)C3C2CC=CC3)CCCCBr)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2=NN(C(=O)C3C2CC=CC3)CCCCBr)OC

InChI

InChI=1S/C20H25BrN2O3/c1-25-17-10-9-14(13-18(17)26-2)19-15-7-3-4-8-16(15)20(24)23(22-19)12-6-5-11-21/h3-4,9-10,13,15-16H,5-8,11-12H2,1-2H3