ethyl (3S)-3-[2-(6-fluoranyl-1-oxidanylidene-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)ethanoylamino]pent-4-ynoate

Systemtic Name: ethyl (3S)-3-[2-(6-fluoranyl-1-oxidanylidene-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)ethanoylamino]pent-4-ynoate Openeye Name: ethyl (3S)-3-[[2-(6-fluoro-1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]pent-4-ynoate CAS Name: (3S)-3-[[2-[6-fluoro-1-oxo-7-(1-piperazinyl)-3,4-dihydroisoquinolin-2-yl]-1-oxoethyl]amino]-4-pentynoic acid ethyl ester IUPAC Name: ethyl (3S)-3-[[2-(6-fluoro-1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]pent-4-ynoate Traditional Name: (3S)-3-[[2-(6-fluoro-1-keto-7-piperazino-3,4-dihydroisoquinolin-2-yl)acetyl]amino]pent-4-ynoic acid ethyl ester Formula: C22H27FN4O4 MolecularWeight: 430.472583

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC(C#C)NC(=O)CN1CCC2=CC(=C(C=C2C1=O)N3CCNCC3)F

Isomeric SMILES

CCOC(=O)C[C@@H](C#C)NC(=O)CN1CCC2=CC(=C(C=C2C1=O)N3CCNCC3)F

InChI

InChI=1S/C22H27FN4O4/c1-3-16(12-21(29)31-4-2)25-20(28)14-27-8-5-15-11-18(23)19(13-17(15)22(27)30)26-9-6-24-7-10-26/h1,11,13,16,24H,4-10,12,14H2,2H3,(H,25,28)/t16-/m1/s1