2-[6-(isoquinolin-1-ylcarbonylamino)-3-(methylsulfonylmethyl)-7-oxidanylidene-5,6-dihydro-2H-azepin-1-yl]ethanoic acid

Systemtic Name: 2-[6-(isoquinolin-1-ylcarbonylamino)-3-(methylsulfonylmethyl)-7-oxidanylidene-5,6-dihydro-2H-azepin-1-yl]ethanoic acid Openeye Name: 2-[6-(isoquinoline-1-carbonylamino)-3-(methylsulfonylmethyl)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetic acid CAS Name: 2-[6-[[1-isoquinolinyl(oxo)methyl]amino]-3-(methylsulfonylmethyl)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetic acid IUPAC Name: 2-[6-(isoquinoline-1-carbonylamino)-3-(methylsulfonylmethyl)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetic acid Traditional Name: 2-[6-(isoquinoline-1-carbonylamino)-7-keto-3-(mesylmethyl)-5,6-dihydro-2H-azepin-1-yl]acetic acid Formula: C20H21N3O6S MolecularWeight: 431.46224

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)CC1=CCC(C(=O)N(C1)CC(=O)O)NC(=O)C2=NC=CC3=CC=CC=C32

Isomeric SMILES

CS(=O)(=O)CC1=CCC(C(=O)N(C1)CC(=O)O)NC(=O)C2=NC=CC3=CC=CC=C32

InChI

InChI=1S/C20H21N3O6S/c1-30(28,29)12-13-6-7-16(20(27)23(10-13)11-17(24)25)22-19(26)18-15-5-3-2-4-14(15)8-9-21-18/h2-6,8-9,16H,7,10-12H2,1H3,(H,22,26)(H,24,25)