About N-[(4S,4aR,6S,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4S,4aR,6S,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4-(hydroxymethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4S,4aR,6S,8aS)-8a-(5-butyl-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4S,4aR,6S,8aS)-8a-(5-butyl-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4S,4aR,6S,8aS)-8a-(2,4-difluoro-5-formylphenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;decahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontayne;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne;hendecahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontayne;methane;nonahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107-tetrapentacontayne
N-[(4S,4aR,6S,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4S,4aR,6S,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4-(hydroxymethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4S,4aR,6S,8aS)-8a-(5-butyl-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4S,4aR,6S,8aS)-8a-(5-butyl-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4S,4aR,6S,8aS)-8a-(2,4-difluoro-5-formylphenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;decahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontayne;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne;hendecahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontayne;methane;nonahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107-tetrapentacontayne (PubChem CID 162162392) has the molecular formula C555H136Br2F14N10O11S5
and a molecular weight of 7705.37 g/mol. Its IUPAC name is N-[(4S,4aR,6S,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4S,4aR,6S,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4-(hydroxymethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4S,4aR,6S,8aS)-8a-(5-butyl-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4S,4aR,6S,8aS)-8a-(5-butyl-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4S,4aR,6S,8aS)-8a-(2,4-difluoro-5-formylphenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;decahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontayne;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne;hendecahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontayne;methane;nonahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107-tetrapentacontayne.
Frequently Asked Questions
What is the IUPAC name of N-[(4S,4aR,6S,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4S,4aR,6S,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4-(hydroxymethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4S,4aR,6S,8aS)-8a-(5-butyl-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4S,4aR,6S,8aS)-8a-(5-butyl-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4S,4aR,6S,8aS)-8a-(2,4-difluoro-5-formylphenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;decahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontayne;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne;hendecahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontayne;methane;nonahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107-tetrapentacontayne?
The IUPAC name of N-[(4S,4aR,6S,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4S,4aR,6S,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4-(hydroxymethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4S,4aR,6S,8aS)-8a-(5-butyl-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4S,4aR,6S,8aS)-8a-(5-butyl-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4S,4aR,6S,8aS)-8a-(2,4-difluoro-5-formylphenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;decahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontayne;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne;hendecahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontayne;methane;nonahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107-tetrapentacontayne (CID 162162392) is N-[(4S,4aR,6S,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4S,4aR,6S,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4-(hydroxymethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4S,4aR,6S,8aS)-8a-(5-butyl-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4S,4aR,6S,8aS)-8a-(5-butyl-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4S,4aR,6S,8aS)-8a-(2,4-difluoro-5-formylphenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;decahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontayne;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne;hendecahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontayne;methane;nonahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107-tetrapentacontayne.
What is the SMILES notation for N-[(4S,4aR,6S,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4S,4aR,6S,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4-(hydroxymethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4S,4aR,6S,8aS)-8a-(5-butyl-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4S,4aR,6S,8aS)-8a-(5-butyl-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4S,4aR,6S,8aS)-8a-(2,4-difluoro-5-formylphenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;decahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontayne;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne;hendecahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontayne;methane;nonahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107-tetrapentacontayne?
The canonical SMILES for N-[(4S,4aR,6S,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4S,4aR,6S,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4-(hydroxymethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4S,4aR,6S,8aS)-8a-(5-butyl-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4S,4aR,6S,8aS)-8a-(5-butyl-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4S,4aR,6S,8aS)-8a-(2,4-difluoro-5-formylphenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;decahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontayne;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne;hendecahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontayne;methane;nonahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107-tetrapentacontayne is C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCCCc1cc([C@]23CO[C@@H](C)C[C@H]2[C@@H](CF)SC(N)=N3)c(F)cc1F.CCCCc1cc([C@]23CO[C@@H](C)C[C@H]2[C@@H](CF)SC(NC(=O)c2ccccc2)=N3)c(F)cc1F.C[C@H]1C[C@H]2[C@@H](CF)SC(NC(=O)c3ccccc3)=N[C@@]2(c2cc(Br)c(F)cc2F)CO1.C[C@H]1C[C@H]2[C@@H](CF)SC(NC(=O)c3ccccc3)=N[C@@]2(c2cc(C=O)c(F)cc2F)CO1.C[C@H]1C[C@H]2[C@@H](CO)SC(NC(=O)c3ccccc3)=N[C@@]2(c2cc(Br)c(F)cc2F)CO1.
What is the InChIKey of N-[(4S,4aR,6S,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4S,4aR,6S,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4-(hydroxymethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4S,4aR,6S,8aS)-8a-(5-butyl-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4S,4aR,6S,8aS)-8a-(5-butyl-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4S,4aR,6S,8aS)-8a-(2,4-difluoro-5-formylphenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;decahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontayne;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne;hendecahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontayne;methane;nonahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107-tetrapentacontayne?
The InChIKey is ZMQVVWVSIHBALQ-YOVIKWLUSA-N. The full InChI is InChI=1S/C112H6.C111H4.C110H2.C109H4.C26H29F3N2O2S.C23H21F3N2O3S.C22H20BrF3N2O2S.C22H21BrF2N2O3S.C19H25F3N2OS.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-4-8-18-12-19(22(29)13-21(18)28)26-15-33-16(2)11-20(26)23(14-27)34-25(31-26)30-24(32)17-9-6-5-7-10-17;1-13-7-17-20(10-24)32-22(27-21(30)14-5-3-2-4-6-14)28-23(17,12-31-13)16-8-15(11-29)18(25)9-19(16)26;1-12-7-15-19(10-24)31-21(27-20(29)13-5-3-2-4-6-13)28-22(15,11-30-12)14-8-16(23)18(26)9-17(14)25;1-12-7-15-19(10-28)31-21(26-20(29)13-5-3-2-4-6-13)27-22(15,11-30-12)14-8-16(23)18(25)9-17(14)24;1-3-4-5-12-7-13(16(22)8-15(12)21)19-10-25-11(2)6-14(19)17(9-20)26-18(23)24-19;/h1-2H3;1H,2H3;1-2H;1H,2H3;5-7,9-10,12-13,16,20,23H,3-4,8,11,14-15H2,1-2H3,(H,30,31,32);2-6,8-9,11,13,17,20H,7,10,12H2,1H3,(H,27,28,30);2-6,8-9,12,15,19H,7,10-11H2,1H3,(H,27,28,29);2-6,8-9,12,15,19,28H,7,10-11H2,1H3,(H,26,27,29);7-8,11,14,17H,3-6,9-10H2,1-2H3,(H2,23,24);1H4/t;;;;16-,20-,23+,26+;13-,17-,20+,23+;2*12-,15-,19+,22+;11-,14-,17+,19+;/m....00000./s1.
What are the key properties of N-[(4S,4aR,6S,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4S,4aR,6S,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4-(hydroxymethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4S,4aR,6S,8aS)-8a-(5-butyl-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4S,4aR,6S,8aS)-8a-(5-butyl-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4S,4aR,6S,8aS)-8a-(2,4-difluoro-5-formylphenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;decahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontayne;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne;hendecahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontayne;methane;nonahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107-tetrapentacontayne?
N-[(4S,4aR,6S,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4S,4aR,6S,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4-(hydroxymethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4S,4aR,6S,8aS)-8a-(5-butyl-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4S,4aR,6S,8aS)-8a-(5-butyl-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4S,4aR,6S,8aS)-8a-(2,4-difluoro-5-formylphenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;decahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontayne;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne;hendecahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontayne;methane;nonahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107-tetrapentacontayne has a molecular weight of 7705.37 g/mol, XLogP of 27.78, 21 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,4aR,6S,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4S,4aR,6S,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4-(hydroxymethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4S,4aR,6S,8aS)-8a-(5-butyl-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4S,4aR,6S,8aS)-8a-(5-butyl-2,4-difluorophenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4S,4aR,6S,8aS)-8a-(2,4-difluoro-5-formylphenyl)-4-(fluoromethyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;decahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontayne;dodecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110-pentapentacontayne;hendecahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontayne;methane;nonahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107-tetrapentacontayne is sourced from PubChem (CID 162162392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).