4-[(3-fluorophenyl)methyl]-1-[(2R)-4-pyrazol-1-ylbutan-2-yl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 4-[(3-fluorophenyl)methyl]-1-[(2R)-4-pyrazol-1-ylbutan-2-yl]-1,4-diazepan-1-ium-5-one Openeye Name: 4-[(3-fluorophenyl)methyl]-1-[(1R)-1-methyl-3-pyrazol-1-yl-propyl]-1,4-diazepan-1-ium-5-one CAS Name: 4-[(3-fluorophenyl)methyl]-1-[(2R)-4-(1-pyrazolyl)butan-2-yl]-1,4-diazepan-1-ium-5-one IUPAC Name: 4-[(3-fluorophenyl)methyl]-1-[(2R)-4-pyrazol-1-ylbutan-2-yl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-(3-fluorobenzyl)-1-[(1R)-1-methyl-3-pyrazol-1-yl-propyl]-1,4-diazepan-1-ium-5-one Formula: C19H26FN4O+ MolecularWeight: 345.434343

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CCN1C=CC=N1)[NH+]2CCC(=O)N(CC2)CC3=CC(=CC=C3)F

Isomeric SMILES

C[C@H](CCN1C=CC=N1)[NH+]2CCC(=O)N(CC2)CC3=CC(=CC=C3)F

InChI

InChI=1S/C19H25FN4O/c1-16(6-11-24-9-3-8-21-24)22-10-7-19(25)23(13-12-22)15-17-4-2-5-18(20)14-17/h2-5,8-9,14,16H,6-7,10-13,15H2,1H3/p+1/t16-/m1/s1