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

Systemtic Name: 2-(4-bromanylbutyl)-4-(3,4-diethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one Openeye Name: 2-(4-bromobutyl)-4-(3,4-diethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one CAS Name: 2-(4-bromobutyl)-4-(3,4-diethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one IUPAC Name: 2-(4-bromobutyl)-4-(3,4-diethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one Traditional Name: 2-(4-bromobutyl)-4-(3,4-diethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one Formula: C22H29BrN2O3 MolecularWeight: 449.38126

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C2=NN(C(=O)C3C2CC=CC3)CCCCBr)OCC

Isomeric SMILES

CCOC1=C(C=C(C=C1)C2=NN(C(=O)C3C2CC=CC3)CCCCBr)OCC

InChI

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