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

Systemtic Name: 1-ethyl-4-[(5R)-9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine-1,4-diium Openeye Name: 1-ethyl-4-[(5R)-9-fluoro-3-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine-1,4-diium CAS Name: 1-ethyl-4-[(5R)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine-1,4-diium IUPAC Name: 1-ethyl-4-[(5R)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine-1,4-diium Traditional Name: 1-ethyl-4-[(5R)-9-fluoro-3-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine-1,4-diium Formula: C23H31FN2S+2 MolecularWeight: 386.569043

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CC[NH+](CC1)C2CC3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)C(C)C

Isomeric SMILES

CC[NH+]1CC[NH+](CC1)[C@@H]2CC3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)C(C)C

InChI

InChI=1S/C23H29FN2S/c1-4-25-9-11-26(12-10-25)21-14-18-5-7-19(24)15-23(18)27-22-8-6-17(16(2)3)13-20(21)22/h5-8,13,15-16,21H,4,9-12,14H2,1-3H3/p+2/t21-/m1/s1