77D

2-[(2-fluoro-4-iodophenyl)amino]-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepine-3-carboxamide

Created: 2011-06-30
Last modified:  2011-06-30

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count1
Bond Count60
Aromatic Bond Count11
2D diagram of 77D
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Chemical Component Summary

Name2-[(2-fluoro-4-iodophenyl)amino]-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepine-3-carboxamide
Systematic Name (OpenEye OEToolkits)2-[(2-fluoranyl-4-iodanyl-phenyl)amino]-5,5-dimethyl-8-oxidanylidene-N-[(3R)-piperidin-3-yl]-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide
FormulaC22 H26 F I N4 O2 S
Molecular Weight556.435
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Ic1ccc(c(F)c1)Nc2sc4C(=O)NCC(Cc4c2C(=O)NC3CCCNC3)(C)C
SMILESCACTVS3.370CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N[CH]4CCCNC4)c2C1
SMILESOpenEye OEToolkits1.7.2CC1(Cc2c(c(sc2C(=O)NC1)Nc3ccc(cc3F)I)C(=O)NC4CCCNC4)C
Canonical SMILESCACTVS3.370 CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N[C@@H]4CCCNC4)c2C1
Canonical SMILESOpenEye OEToolkits1.7.2 CC1(Cc2c(c(sc2C(=O)NC1)Nc3ccc(cc3F)I)C(=O)N[C@@H]4CCCNC4)C
InChIInChI1.03 InChI=1S/C22H26FIN4O2S/c1-22(2)9-14-17(19(29)27-13-4-3-7-25-10-13)21(31-18(14)20(30)26-11-22)28-16-6-5-12(24)8-15(16)23/h5-6,8,13,25,28H,3-4,7,9-11H2,1-2H3,(H,26,30)(H,27,29)/t13-/m1/s1
InChIKeyInChI1.03 YSSBOOQPHTZACI-CYBMUJFWSA-N

Related Resource References

Resource NameReference
PubChem 56643086
ChEMBL CHEMBL1933936