(phenylmethyl) (3S)-3-[[4-(2-azanyl-7-chloranyl-quinolin-4-yl)piperazin-1-yl]carbonylamino]-2-oxidanylidene-azepane-1-carboxylate

Systemtic Name: (phenylmethyl) (3S)-3-[[4-(2-azanyl-7-chloranyl-quinolin-4-yl)piperazin-1-yl]carbonylamino]-2-oxidanylidene-azepane-1-carboxylate Openeye Name: benzyl (3S)-3-[[4-(2-amino-7-chloro-4-quinolyl)piperazine-1-carbonyl]amino]-2-oxo-azepane-1-carboxylate CAS Name: (3S)-3-[[[4-(2-amino-7-chloro-4-quinolinyl)-1-piperazinyl]-oxomethyl]amino]-2-oxo-1-azepanecarboxylic acid (phenylmethyl) ester IUPAC Name: benzyl (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxoazepane-1-carboxylate Traditional Name: (3S)-3-[[4-(2-amino-7-chloro-4-quinolyl)piperazine-1-carbonyl]amino]-2-keto-azepane-1-carboxylic acid benzyl ester Formula: C28H31ClN6O4 MolecularWeight: 551.03654

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C(=O)C(C1)NC(=O)N2CCN(CC2)C3=CC(=NC4=C3C=CC(=C4)Cl)N)C(=O)OCC5=CC=CC=C5

Isomeric SMILES

C1CCN(C(=O)[C@H](C1)NC(=O)N2CCN(CC2)C3=CC(=NC4=C3C=CC(=C4)Cl)N)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C28H31ClN6O4/c29-20-9-10-21-23(16-20)31-25(30)17-24(21)33-12-14-34(15-13-33)27(37)32-22-8-4-5-11-35(26(22)36)28(38)39-18-19-6-2-1-3-7-19/h1-3,6-7,9-10,16-17,22H,4-5,8,11-15,18H2,(H2,30,31)(H,32,37)/t22-/m0/s1