(2S)-1-methyl-N-[[(2S)-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]azepan-1-ium-2-carboxamide

Systemtic Name: (2S)-1-methyl-N-[[(2S)-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]azepan-1-ium-2-carboxamide Openeye Name: (2S)-1-methyl-N-[[(2S)-5-pyrimidin-5-yl-2,3-dihydrobenzofuran-2-yl]methyl]azepan-1-ium-2-carboxamide CAS Name: (2S)-1-methyl-N-[[(2S)-5-(5-pyrimidinyl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-azepan-1-iumcarboxamide IUPAC Name: (2S)-1-methyl-N-[[(2S)-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]azepan-1-ium-2-carboxamide Traditional Name: (2S)-1-methyl-N-[[(2S)-5-(5-pyrimidyl)coumaran-2-yl]methyl]azepan-1-ium-2-carboxamide Formula: C21H27N4O2+ MolecularWeight: 367.46468

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCCCCC1C(=O)NCC2CC3=C(O2)C=CC(=C3)C4=CN=CN=C4

Isomeric SMILES

C[NH+]1CCCCC[C@H]1C(=O)NC[C@@H]2CC3=C(O2)C=CC(=C3)C4=CN=CN=C4

InChI

InChI=1S/C21H26N4O2/c1-25-8-4-2-3-5-19(25)21(26)24-13-18-10-16-9-15(6-7-20(16)27-18)17-11-22-14-23-12-17/h6-7,9,11-12,14,18-19H,2-5,8,10,13H2,1H3,(H,24,26)/p+1/t18-,19-/m0/s1