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

Systemtic Name: ethyl 4-[(5R)-9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(5R)-9-fluoro-3-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(5R)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(5R)-9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(5R)-9-fluoro-3-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C24H30FN2O2S+ MolecularWeight: 429.570603

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)C2CC3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)C(C)C

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)[C@@H]2CC3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)C(C)C

InChI

InChI=1S/C24H29FN2O2S/c1-4-29-24(28)27-11-9-26(10-12-27)21-14-18-5-7-19(25)15-23(18)30-22-8-6-17(16(2)3)13-20(21)22/h5-8,13,15-16,21H,4,9-12,14H2,1-3H3/p+1/t21-/m1/s1