methyl 2-[3-(azidomethyl)-6-(isoquinolin-1-ylcarbonylamino)-7-oxidanylidene-5,6-dihydro-2H-azepin-1-yl]ethanoate

Systemtic Name: methyl 2-[3-(azidomethyl)-6-(isoquinolin-1-ylcarbonylamino)-7-oxidanylidene-5,6-dihydro-2H-azepin-1-yl]ethanoate Openeye Name: methyl 2-[3-(azidomethyl)-6-(isoquinoline-1-carbonylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate CAS Name: 2-[3-(azidomethyl)-6-[[1-isoquinolinyl(oxo)methyl]amino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetic acid methyl ester IUPAC Name: methyl 2-[3-(azidomethyl)-6-(isoquinoline-1-carbonylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate Traditional Name: 2-[3-(azidomethyl)-6-(isoquinoline-1-carbonylamino)-7-keto-5,6-dihydro-2H-azepin-1-yl]acetic acid methyl ester Formula: C20H20N6O4 MolecularWeight: 408.4106

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CN1CC(=CCC(C1=O)NC(=O)C2=NC=CC3=CC=CC=C32)CN=[N+]=[N-]

Isomeric SMILES

COC(=O)CN1CC(=CCC(C1=O)NC(=O)C2=NC=CC3=CC=CC=C32)CN=[N+]=[N-]

InChI

InChI=1S/C20H20N6O4/c1-30-17(27)12-26-11-13(10-23-25-21)6-7-16(20(26)29)24-19(28)18-15-5-3-2-4-14(15)8-9-22-18/h2-6,8-9,16H,7,10-12H2,1H3,(H,24,28)