3-[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]-N-(3-pyrazol-1-ylpropyl)propanamide

Systemtic Name: 3-[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]-N-(3-pyrazol-1-ylpropyl)propanamide Openeye Name: 3-[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]-N-(3-pyrazol-1-ylpropyl)propanamide CAS Name: 3-[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]-N-[3-(1-pyrazolyl)propyl]propanamide IUPAC Name: 3-[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]-N-(3-pyrazol-1-ylpropyl)propanamide Traditional Name: 3-[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]-N-(3-pyrazol-1-ylpropyl)propionamide Formula: C22H33N4O2+ MolecularWeight: 385.52302

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1C[NH+](CC2=CC=CC=C2O1)CCC(=O)NCCCN3C=CC=N3

Isomeric SMILES

CCCC[C@H]1C[NH+](CC2=CC=CC=C2O1)CCC(=O)NCCCN3C=CC=N3

InChI

InChI=1S/C22H32N4O2/c1-2-3-9-20-18-25(17-19-8-4-5-10-21(19)28-20)16-11-22(27)23-12-6-14-26-15-7-13-24-26/h4-5,7-8,10,13,15,20H,2-3,6,9,11-12,14,16-18H2,1H3,(H,23,27)/p+1/t20-/m0/s1