1-[(2S)-butan-2-yl]-4-[2-(4-fluoranylphenoxy)ethyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[(2S)-butan-2-yl]-4-[2-(4-fluoranylphenoxy)ethyl]-1,4-diazepan-1-ium-5-one Openeye Name: 4-[2-(4-fluorophenoxy)ethyl]-1-[(1S)-1-methylpropyl]-1,4-diazepan-1-ium-5-one CAS Name: 1-[(2S)-butan-2-yl]-4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(2S)-butan-2-yl]-4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-[2-(4-fluorophenoxy)ethyl]-1-[(1S)-1-methylpropyl]-1,4-diazepan-1-ium-5-one Formula: C17H26FN2O2+ MolecularWeight: 309.398943

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)[NH+]1CCC(=O)N(CC1)CCOC2=CC=C(C=C2)F

Isomeric SMILES

CC[C@H](C)[NH+]1CCC(=O)N(CC1)CCOC2=CC=C(C=C2)F

InChI

InChI=1S/C17H25FN2O2/c1-3-14(2)19-9-8-17(21)20(11-10-19)12-13-22-16-6-4-15(18)5-7-16/h4-7,14H,3,8-13H2,1-2H3/p+1/t14-/m0/s1