(3S,4R)-2-(3-bromanylpropyl)-3-(4-ethylphenyl)-7-nitro-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxylic acid

Systemtic Name: (3S,4R)-2-(3-bromanylpropyl)-3-(4-ethylphenyl)-7-nitro-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxylic acid Openeye Name: (3S,4R)-2-(3-bromopropyl)-3-(4-ethylphenyl)-7-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid CAS Name: (3S,4R)-2-(3-bromopropyl)-3-(4-ethylphenyl)-7-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid IUPAC Name: (3S,4R)-2-(3-bromopropyl)-3-(4-ethylphenyl)-7-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid Traditional Name: (3S,4R)-2-(3-bromopropyl)-3-(4-ethylphenyl)-1-keto-7-nitro-3,4-dihydroisoquinoline-4-carboxylic acid Formula: C21H21BrN2O5 MolecularWeight: 461.30584

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C2C(C3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2CCCBr)C(=O)O

Isomeric SMILES

CCC1=CC=C(C=C1)[C@@H]2[C@@H](C3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2CCCBr)C(=O)O

InChI

InChI=1S/C21H21BrN2O5/c1-2-13-4-6-14(7-5-13)19-18(21(26)27)16-9-8-15(24(28)29)12-17(16)20(25)23(19)11-3-10-22/h4-9,12,18-19H,2-3,10-11H2,1H3,(H,26,27)/t18-,19-/m1/s1