methyl 4-[[1-[2-[3-chloranyl-4-(isoquinolin-1-ylcarbonylamino)phenyl]ethanoyl]-2-fluoranyl-pyrrolidin-1-ium-1-yl]carbonylamino]cyclohexane-1-carboxylate

Systemtic Name: methyl 4-[[1-[2-[3-chloranyl-4-(isoquinolin-1-ylcarbonylamino)phenyl]ethanoyl]-2-fluoranyl-pyrrolidin-1-ium-1-yl]carbonylamino]cyclohexane-1-carboxylate Openeye Name: methyl 4-[[1-[2-[3-chloro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-2-fluoro-pyrrolidin-1-ium-1-carbonyl]amino]cyclohexanecarboxylate CAS Name: 4-[[[1-[2-[3-chloro-4-[[1-isoquinolinyl(oxo)methyl]amino]phenyl]-1-oxoethyl]-2-fluoro-1-pyrrolidin-1-iumyl]-oxomethyl]amino]-1-cyclohexanecarboxylic acid methyl ester IUPAC Name: methyl 4-[[1-[2-[3-chloro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-2-fluoropyrrolidin-1-ium-1-carbonyl]amino]cyclohexane-1-carboxylate Traditional Name: 4-[[1-[2-[3-chloro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-2-fluoro-pyrrolidin-1-ium-1-carbonyl]amino]cyclohexanecarboxylic acid methyl ester Formula: C31H33ClFN4O5+ MolecularWeight: 596.068923

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CCC(CC1)NC(=O)[N+]2(CCCC2F)C(=O)CC3=CC(=C(C=C3)NC(=O)C4=NC=CC5=CC=CC=C54)Cl

Isomeric SMILES

COC(=O)C1CCC(CC1)NC(=O)[N+]2(CCCC2F)C(=O)CC3=CC(=C(C=C3)NC(=O)C4=NC=CC5=CC=CC=C54)Cl

InChI

InChI=1S/C31H32ClFN4O5/c1-42-30(40)21-9-11-22(12-10-21)35-31(41)37(16-4-7-26(37)33)27(38)18-19-8-13-25(24(32)17-19)36-29(39)28-23-6-3-2-5-20(23)14-15-34-28/h2-3,5-6,8,13-15,17,21-22,26H,4,7,9-12,16,18H2,1H3,(H-,35,36,39,41)/p+1