ethyl 4-[(4-quinolin-6-ylcarbonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(4-quinolin-6-ylcarbonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[[4-(quinoline-6-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[4-[oxo(6-quinolinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[4-(quinoline-6-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[4-(quinoline-6-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C27H31N4O4+ MolecularWeight: 475.55944

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCCN(C3)C(=O)C4=CC5=C(C=C4)N=CC=C5

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCCN(C3)C(=O)C4=CC5=C(C=C4)N=CC=C5

InChI

InChI=1S/C27H30N4O4/c1-2-34-27(33)30-12-10-29(11-13-30)18-20-5-8-25-23(16-20)19-31(14-15-35-25)26(32)22-6-7-24-21(17-22)4-3-9-28-24/h3-9,16-17H,2,10-15,18-19H2,1H3/p+1