N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide (Q27458855)

BMCL193669 Compound 9 (English)

19 October 2016

chemical formula

C₃₂H₃₅F₃N₄O₄S

1 reference

BMCL193669 Compound 9 (English)

19 October 2016

canonical SMILES

CCC1=CN2CCS(=O)(=O)N(C3=C2C1=CC(=C3)C(=O)NC(CC4=CC=CC=C4)C(CNCC5=CC(=CC=C5)C(F)(F)F)O)C

1 reference

BMCL193669 Compound 9 (English)

19 October 2016

isomeric SMILES

CCC1=CN2CCS(=O)(=O)N(C3=C2C1=CC(=C3)C(=O)N[C@@H](CC4=CC=CC=C4)[C@@H](CNCC5=CC(=CC=C5)C(F)(F)F)O)C

1 reference

BMCL193669 Compound 9 (English)

InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/m0/s1

19 October 2016

Identifiers

InChI

1 reference

BMCL193669 Compound 9 (English)

MSHYGGHZTGSTOG-LMSSTIIKSA-N

19 October 2016

InChIKey

1 reference

BMCL193669 Compound 9 (English)

19 October 2016

1 reference

7-Ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}-2-butanyl]-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide (English)

19 October 2016

1 reference