1-[(4-fluoranyl-3-methoxy-phenyl)methyl]-4-(2-methylpropyl)-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[(4-fluoranyl-3-methoxy-phenyl)methyl]-4-(2-methylpropyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(4-fluoro-3-methoxy-phenyl)methyl]-4-isobutyl-1,4-diazepan-1-ium-5-one CAS Name: 1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(2-methylpropyl)-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(2-methylpropyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-(4-fluoro-3-methoxy-benzyl)-4-isobutyl-1,4-diazepan-1-ium-5-one Formula: C17H26FN2O2+ MolecularWeight: 309.398943

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1CC[NH+](CCC1=O)CC2=CC(=C(C=C2)F)OC

Isomeric SMILES

CC(C)CN1CC[NH+](CCC1=O)CC2=CC(=C(C=C2)F)OC

InChI

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