N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]propanamide

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]propanamide Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]propanamide CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]propanamide IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]propanamide Traditional Name: 3-[(2S)-2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]-N-piperonyl-propionamide Formula: C26H26FN2O4+ MolecularWeight: 449.494043

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Descriptors Computed from Structure

Canonical SMILES:

C1C(OC2=CC=CC=C2C[NH+]1CCC(=O)NCC3=CC4=C(C=C3)OCO4)C5=CC=CC=C5F

Isomeric SMILES

C1[C@@H](OC2=CC=CC=C2C[NH+]1CCC(=O)NCC3=CC4=C(C=C3)OCO4)C5=CC=CC=C5F

InChI

InChI=1S/C26H25FN2O4/c27-21-7-3-2-6-20(21)25-16-29(15-19-5-1-4-8-22(19)33-25)12-11-26(30)28-14-18-9-10-23-24(13-18)32-17-31-23/h1-10,13,25H,11-12,14-17H2,(H,28,30)/p+1/t25-/m1/s1