ethyl 4-[[4-[(3S)-3-methyl-4-oxidanylidene-pentanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[[4-[(3S)-3-methyl-4-oxidanylidene-pentanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[[4-[(3S)-3-methyl-4-oxo-pentanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[4-[(3S)-3-methyl-1,4-dioxopentyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[4-[(3S)-3-methyl-4-oxopentanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[4-[(3S)-4-keto-3-methyl-pentanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C23H34N3O5+ MolecularWeight: 432.53316

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCCN(C3)C(=O)C[C@H](C)C(=O)C

InChI

InChI=1S/C23H33N3O5/c1-4-30-23(29)25-9-7-24(8-10-25)15-19-5-6-21-20(14-19)16-26(11-12-31-21)22(28)13-17(2)18(3)27/h5-6,14,17H,4,7-13,15-16H2,1-3H3/p+1/t17-/m0/s1