2-(6-bromanylhexyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one

Systemtic Name: 2-(6-bromanylhexyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one Openeye Name: 2-(6-bromohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one CAS Name: 2-(6-bromohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one IUPAC Name: 2-(6-bromohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one Traditional Name: 2-(6-bromohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one Formula: C22H29BrN2O3 MolecularWeight: 449.38126

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H29BrN2O3/c1-27-19-12-11-16(15-20(19)28-2)21-17-9-5-6-10-18(17)22(26)25(24-21)14-8-4-3-7-13-23/h5-6,11-12,15,17-18H,3-4,7-10,13-14H2,1-2H3