ethyl 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoranyl-1-oxidanylidene-isoquinoline-3-carboxylate

Systemtic Name: ethyl 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoranyl-1-oxidanylidene-isoquinoline-3-carboxylate Openeye Name: ethyl 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxo-isoquinoline-3-carboxylate CAS Name: 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxo-3-isoquinolinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-butoxy-2-(2,2-dimethylpropyl)-7-fluoro-1-oxoisoquinoline-3-carboxylate Traditional Name: 4-butoxy-7-fluoro-1-keto-2-neopentyl-isoquinoline-3-carboxylic acid ethyl ester Formula: C21H28FNO4 MolecularWeight: 377.449723

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(N(C(=O)C2=C1C=CC(=C2)F)CC(C)(C)C)C(=O)OCC

Isomeric SMILES

CCCCOC1=C(N(C(=O)C2=C1C=CC(=C2)F)CC(C)(C)C)C(=O)OCC

InChI

InChI=1S/C21H28FNO4/c1-6-8-11-27-18-15-10-9-14(22)12-16(15)19(24)23(13-21(3,4)5)17(18)20(25)26-7-2/h9-10,12H,6-8,11,13H2,1-5H3