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

Systemtic Name: phenyl (3S)-3-[[4-(2-azanyl-7-chloranyl-quinolin-4-yl)piperazin-1-yl]carbonylamino]-2-oxidanylidene-azepane-1-carboxylate Openeye Name: phenyl (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 phenyl ester IUPAC Name: phenyl (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 phenyl ester Formula: C27H29ClN6O4 MolecularWeight: 537.00996

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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)OC5=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)OC5=CC=CC=C5

InChI

InChI=1S/C27H29ClN6O4/c28-18-9-10-20-22(16-18)30-24(29)17-23(20)32-12-14-33(15-13-32)26(36)31-21-8-4-5-11-34(25(21)35)27(37)38-19-6-2-1-3-7-19/h1-3,6-7,9-10,16-17,21H,4-5,8,11-15H2,(H2,29,30)(H,31,36)/t21-/m0/s1