hexyl (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]ethanoate

Systemtic Name: hexyl (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]ethanoate Openeye Name: hexyl (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]acetate CAS Name: (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)-1-piperazinyl]-2-quinoxalinyl]acetic acid hexyl ester IUPAC Name: hexyl (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]acetate Traditional Name: (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazino]quinoxalin-2-yl]acetic acid hexyl ester Formula: C27H30FN5O2 MolecularWeight: 475.557803

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC(=O)C(C#N)C1=NC2=CC=CC=C2N=C1N3CCN(CC3)C4=CC=C(C=C4)F

Isomeric SMILES

CCCCCCOC(=O)[C@H](C#N)C1=NC2=CC=CC=C2N=C1N3CCN(CC3)C4=CC=C(C=C4)F

InChI

InChI=1S/C27H30FN5O2/c1-2-3-4-7-18-35-27(34)22(19-29)25-26(31-24-9-6-5-8-23(24)30-25)33-16-14-32(15-17-33)21-12-10-20(28)11-13-21/h5-6,8-13,22H,2-4,7,14-18H2,1H3/t22-/m1/s1