1-[4-[[4-(2-cyclopropylquinolin-4-yl)carbonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-yl]ethanone

Systemtic Name: 1-[4-[[4-(2-cyclopropylquinolin-4-yl)carbonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-yl]ethanone Openeye Name: 1-[4-[[4-(2-cyclopropylquinoline-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-yl]ethanone CAS Name: 1-[4-[[4-[(2-cyclopropyl-4-quinolinyl)-oxomethyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-1-piperazin-4-iumyl]ethanone IUPAC Name: 1-[4-[[4-(2-cyclopropylquinoline-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-yl]ethanone Traditional Name: 1-[4-[[4-(2-cyclopropylquinoline-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-yl]ethanone Formula: C29H33N4O3+ MolecularWeight: 485.59732

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCCN(C3)C(=O)C4=CC(=NC5=CC=CC=C54)C6CC6

Isomeric SMILES

CC(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCCN(C3)C(=O)C4=CC(=NC5=CC=CC=C54)C6CC6

InChI

InChI=1S/C29H32N4O3/c1-20(34)32-12-10-31(11-13-32)18-21-6-9-28-23(16-21)19-33(14-15-36-28)29(35)25-17-27(22-7-8-22)30-26-5-3-2-4-24(25)26/h2-6,9,16-17,22H,7-8,10-15,18-19H2,1H3/p+1