1-[(5R)-9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-propan-2-yl-piperazine-1,4-diium

Systemtic Name: 1-[(5R)-9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-propan-2-yl-piperazine-1,4-diium Openeye Name: 1-[(5R)-9-fluoro-3-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-isopropyl-piperazine-1,4-diium CAS Name: 1-[(5R)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-propan-2-ylpiperazine-1,4-diium IUPAC Name: 1-[(5R)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-propan-2-ylpiperazine-1,4-diium Traditional Name: 1-[(5R)-9-fluoro-3-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-isopropyl-piperazine-1,4-diium Formula: C24H33FN2S+2 MolecularWeight: 400.595623

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC2=C(C=C1)SC3=C(CC2[NH+]4CC[NH+](CC4)C(C)C)C=CC(=C3)F

Isomeric SMILES

CC(C)C1=CC2=C(C=C1)SC3=C(C[C@H]2[NH+]4CC[NH+](CC4)C(C)C)C=CC(=C3)F

InChI

InChI=1S/C24H31FN2S/c1-16(2)18-6-8-23-21(13-18)22(27-11-9-26(10-12-27)17(3)4)14-19-5-7-20(25)15-24(19)28-23/h5-8,13,15-17,22H,9-12,14H2,1-4H3/p+2/t22-/m1/s1