N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;bis(2-methylpropyl)alumane;[dimethylamino-[(2-oxo-1-pyridinyl)oxy]methylidene]-dimethylazanium;N-ethyl-N-propan-2-ylpropan-2-amine;heptaconta-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-pentatriacontayne;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 2-[[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]-3-hydroxypropanoate;methyl 2-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-1,3-oxazole-4-carboxylate;methyl 2-amino-3-hydroxypropanoate;nonahexaconta-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-tetratriacontayne;octahexaconta-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-tritriacontayne;phosphanylphosphane;trifluoroborane;fluoride

C338H178AlBF15N17O26P2S5 — CID 158256665

About N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;bis(2-methylpropyl)alumane;[dimethylamino-[(2-oxo-1-pyridinyl)oxy]methylidene]-dimethylazanium;N-ethyl-N-propan-2-ylpropan-2-amine;heptaconta-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-pentatriacontayne;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 2-[[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]-3-hydroxypropanoate;methyl 2-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-1,3-oxazole-4-carboxylate;methyl 2-amino-3-hydroxypropanoate;nonahexaconta-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-tetratriacontayne;octahexaconta-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-tritriacontayne;phosphanylphosphane;trifluoroborane;fluoride

N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;bis(2-methylpropyl)alumane;[dimethylamino-[(2-oxo-1-pyridinyl)oxy]methylidene]-dimethylazanium;N-ethyl-N-propan-2-ylpropan-2-amine;heptaconta-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-pentatriacontayne;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 2-[[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]-3-hydroxypropanoate;methyl 2-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-1,3-oxazole-4-carboxylate;methyl 2-amino-3-hydroxypropanoate;nonahexaconta-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-tetratriacontayne;octahexaconta-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-tritriacontayne;phosphanylphosphane;trifluoroborane;fluoride (PubChem CID 158256665) has the molecular formula C338H178AlBF15N17O26P2S5 and a molecular weight of 5438.28 g/mol. Its IUPAC name is N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;bis(2-methylpropyl)alumane;[dimethylamino-[(2-oxo-1-pyridinyl)oxy]methylidene]-dimethylazanium;N-ethyl-N-propan-2-ylpropan-2-amine;heptaconta-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-pentatriacontayne;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 2-[[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]-3-hydroxypropanoate;methyl 2-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-1,3-oxazole-4-carboxylate;methyl 2-amino-3-hydroxypropanoate;nonahexaconta-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-tetratriacontayne;octahexaconta-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-tritriacontayne;phosphanylphosphane;trifluoroborane;fluoride.

Molecular Properties

• Compound Name: N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;bis(2-methylpropyl)alumane;[dimethylamino-[(2-oxo-1-pyridinyl)oxy]methylidene]-dimethylazanium;N-ethyl-N-propan-2-ylpropan-2-amine;heptaconta-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-pentatriacontayne;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 2-[[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]-3-hydroxypropanoate;methyl 2-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-1,3-oxazole-4-carboxylate;methyl 2-amino-3-hydroxypropanoate;nonahexaconta-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-tetratriacontayne;octahexaconta-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-tritriacontayne;phosphanylphosphane;trifluoroborane;fluoride
• PubChem CID: 158256665
• Molecular Formula: C338H178AlBF15N17O26P2S5
• Molecular Weight: 5438.28 g/mol
• Exact Mass: 5434.09
• IUPAC Name: N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;bis(2-methylpropyl)alumane;[dimethylamino-[(2-oxo-1-pyridinyl)oxy]methylidene]-dimethylazanium;N-ethyl-N-propan-2-ylpropan-2-amine;heptaconta-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-pentatriacontayne;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 2-[[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]-3-hydroxypropanoate;methyl 2-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-1,3-oxazole-4-carboxylate;methyl 2-amino-3-hydroxypropanoate;nonahexaconta-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-tetratriacontayne;octahexaconta-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-tritriacontayne;phosphanylphosphane;trifluoroborane;fluoride
• SMILES: 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.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#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(C)C[AlH]CC(C)C.CCN(C(C)C)C(C)C.CN(C)C(On1ccccc1=O)=[N+](C)C.COC(=O)C(CO)NC(=O)[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1.COC(=O)C(N)CO.COC(=O)c1coc([C@H]2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3ccc(F)cc3F)CO2)n1.COCCN(CCOC)S(F)(F)F.FB(F)F.O=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](C(=O)O)C[C@H]2CS1)c1ccccc1.O=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3nc(CO)co3)C[C@H]2CS1)c1ccccc1.PP.[F-]
• InChI: InChI=1S/C70H2.C69H4.C68H6.C25H25F2N3O6S.C25H21F2N3O5S.C24H21F2N3O4S.C21H18F2N2O4S.C10H16N3O2.C8H19N.C6H14F3NO2S.C4H9NO3.2C4H9.Al.BF3.FH.H4P2.H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-35-23(34)19(11-31)28-22(33)20-9-15-12-37-24(29-21(32)14-5-3-2-4-6-14)30-25(15,13-36-20)17-8-7-16(26)10-18(17)27;1-33-23(32)19-11-34-22(28-19)20-9-15-12-36-24(29-21(31)14-5-3-2-4-6-14)30-25(15,13-35-20)17-8-7-16(26)10-18(17)27;25-16-6-7-18(19(26)9-16)24-13-33-20(22-27-17(10-30)11-32-22)8-15(24)12-34-23(29-24)28-21(31)14-4-2-1-3-5-14;22-14-6-7-15(16(23)9-14)21-11-29-17(19(27)28)8-13(21)10-30-20(25-21)24-18(26)12-4-2-1-3-5-12;1-11(2)10(12(3)4)15-13-8-6-5-7-9(13)14;1-6-9(7(2)3)8(4)5;1-11-5-3-10(4-6-12-2)13(7,8)9;1-8-4(7)3(5)2-6;2*1-4(2)3;;2-1(3)4;;1-2;/h1-2H;1H,2H3;1-2H3;2-8,10,15,19-20,31H,9,11-13H2,1H3,(H,28,33)(H,29,30,32);2-8,10-11,15,20H,9,12-13H2,1H3,(H,29,30,31);1-7,9,11,15,20,30H,8,10,12-13H2,(H,28,29,31);1-7,9,13,17H,8,10-11H2,(H,27,28)(H,24,25,26);5-8H,1-4H3;7-8H,6H2,1-5H3;3-6H2,1-2H3;3,6H,2,5H2,1H3;2*4H,1H2,2-3H3;;;1H;1-2H2;/q;;;;;;;+1;;;;;;;;;;/p-1/t;;;15-,19?,20+,25-;15-,20+,25-;15-,20+,24-;13-,17+,21-;;;;;;;;;;;/m...0000.........../s1
• InChIKey: QFJHTGKXKNZWCP-LSYADKDVSA-M
• XLogP: 18.51
• TPSA: 549.25 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 39
• Rotatable Bonds: 34
• Heavy Atoms: 405
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5438.28
LogP ≤ 5	18.51
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;bis(2-methylpropyl)alumane;[dimethylamino-[(2-oxo-1-pyridinyl)oxy]methylidene]-dimethylazanium;N-ethyl-N-propan-2-ylpropan-2-amine;heptaconta-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-pentatriacontayne;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 2-[[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]-3-hydroxypropanoate;methyl 2-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-1,3-oxazole-4-carboxylate;methyl 2-amino-3-hydroxypropanoate;nonahexaconta-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-tetratriacontayne;octahexaconta-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-tritriacontayne;phosphanylphosphane;trifluoroborane;fluoride?

The IUPAC name of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;bis(2-methylpropyl)alumane;[dimethylamino-[(2-oxo-1-pyridinyl)oxy]methylidene]-dimethylazanium;N-ethyl-N-propan-2-ylpropan-2-amine;heptaconta-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-pentatriacontayne;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 2-[[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]-3-hydroxypropanoate;methyl 2-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-1,3-oxazole-4-carboxylate;methyl 2-amino-3-hydroxypropanoate;nonahexaconta-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-tetratriacontayne;octahexaconta-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-tritriacontayne;phosphanylphosphane;trifluoroborane;fluoride (CID 158256665) is N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;bis(2-methylpropyl)alumane;[dimethylamino-[(2-oxo-1-pyridinyl)oxy]methylidene]-dimethylazanium;N-ethyl-N-propan-2-ylpropan-2-amine;heptaconta-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-pentatriacontayne;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 2-[[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]-3-hydroxypropanoate;methyl 2-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-1,3-oxazole-4-carboxylate;methyl 2-amino-3-hydroxypropanoate;nonahexaconta-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-tetratriacontayne;octahexaconta-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-tritriacontayne;phosphanylphosphane;trifluoroborane;fluoride.

What is the SMILES notation for N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;bis(2-methylpropyl)alumane;[dimethylamino-[(2-oxo-1-pyridinyl)oxy]methylidene]-dimethylazanium;N-ethyl-N-propan-2-ylpropan-2-amine;heptaconta-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-pentatriacontayne;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 2-[[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]-3-hydroxypropanoate;methyl 2-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-1,3-oxazole-4-carboxylate;methyl 2-amino-3-hydroxypropanoate;nonahexaconta-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-tetratriacontayne;octahexaconta-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-tritriacontayne;phosphanylphosphane;trifluoroborane;fluoride?

The canonical SMILES for N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;bis(2-methylpropyl)alumane;[dimethylamino-[(2-oxo-1-pyridinyl)oxy]methylidene]-dimethylazanium;N-ethyl-N-propan-2-ylpropan-2-amine;heptaconta-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-pentatriacontayne;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 2-[[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]-3-hydroxypropanoate;methyl 2-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-1,3-oxazole-4-carboxylate;methyl 2-amino-3-hydroxypropanoate;nonahexaconta-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-tetratriacontayne;octahexaconta-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-tritriacontayne;phosphanylphosphane;trifluoroborane;fluoride is 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.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#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(C)C[AlH]CC(C)C.CCN(C(C)C)C(C)C.CN(C)C(On1ccccc1=O)=[N+](C)C.COC(=O)C(CO)NC(=O)[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1.COC(=O)C(N)CO.COC(=O)c1coc([C@H]2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3ccc(F)cc3F)CO2)n1.COCCN(CCOC)S(F)(F)F.FB(F)F.O=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](C(=O)O)C[C@H]2CS1)c1ccccc1.O=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3nc(CO)co3)C[C@H]2CS1)c1ccccc1.PP.[F-].

What is the InChIKey of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;bis(2-methylpropyl)alumane;[dimethylamino-[(2-oxo-1-pyridinyl)oxy]methylidene]-dimethylazanium;N-ethyl-N-propan-2-ylpropan-2-amine;heptaconta-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-pentatriacontayne;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 2-[[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]-3-hydroxypropanoate;methyl 2-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-1,3-oxazole-4-carboxylate;methyl 2-amino-3-hydroxypropanoate;nonahexaconta-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-tetratriacontayne;octahexaconta-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-tritriacontayne;phosphanylphosphane;trifluoroborane;fluoride?

The InChIKey is QFJHTGKXKNZWCP-LSYADKDVSA-M. The full InChI is InChI=1S/C70H2.C69H4.C68H6.C25H25F2N3O6S.C25H21F2N3O5S.C24H21F2N3O4S.C21H18F2N2O4S.C10H16N3O2.C8H19N.C6H14F3NO2S.C4H9NO3.2C4H9.Al.BF3.FH.H4P2.H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-35-23(34)19(11-31)28-22(33)20-9-15-12-37-24(29-21(32)14-5-3-2-4-6-14)30-25(15,13-36-20)17-8-7-16(26)10-18(17)27;1-33-23(32)19-11-34-22(28-19)20-9-15-12-36-24(29-21(31)14-5-3-2-4-6-14)30-25(15,13-35-20)17-8-7-16(26)10-18(17)27;25-16-6-7-18(19(26)9-16)24-13-33-20(22-27-17(10-30)11-32-22)8-15(24)12-34-23(29-24)28-21(31)14-4-2-1-3-5-14;22-14-6-7-15(16(23)9-14)21-11-29-17(19(27)28)8-13(21)10-30-20(25-21)24-18(26)12-4-2-1-3-5-12;1-11(2)10(12(3)4)15-13-8-6-5-7-9(13)14;1-6-9(7(2)3)8(4)5;1-11-5-3-10(4-6-12-2)13(7,8)9;1-8-4(7)3(5)2-6;2*1-4(2)3;;2-1(3)4;;1-2;/h1-2H;1H,2H3;1-2H3;2-8,10,15,19-20,31H,9,11-13H2,1H3,(H,28,33)(H,29,30,32);2-8,10-11,15,20H,9,12-13H2,1H3,(H,29,30,31);1-7,9,11,15,20,30H,8,10,12-13H2,(H,28,29,31);1-7,9,13,17H,8,10-11H2,(H,27,28)(H,24,25,26);5-8H,1-4H3;7-8H,6H2,1-5H3;3-6H2,1-2H3;3,6H,2,5H2,1H3;2*4H,1H2,2-3H3;;;1H;1-2H2;/q;;;;;;;+1;;;;;;;;;;/p-1/t;;;15-,19?,20+,25-;15-,20+,25-;15-,20+,24-;13-,17+,21-;;;;;;;;;;;/m...0000.........../s1.

What are the key properties of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;bis(2-methylpropyl)alumane;[dimethylamino-[(2-oxo-1-pyridinyl)oxy]methylidene]-dimethylazanium;N-ethyl-N-propan-2-ylpropan-2-amine;heptaconta-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-pentatriacontayne;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 2-[[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]-3-hydroxypropanoate;methyl 2-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-1,3-oxazole-4-carboxylate;methyl 2-amino-3-hydroxypropanoate;nonahexaconta-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-tetratriacontayne;octahexaconta-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-tritriacontayne;phosphanylphosphane;trifluoroborane;fluoride?

N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;bis(2-methylpropyl)alumane;[dimethylamino-[(2-oxo-1-pyridinyl)oxy]methylidene]-dimethylazanium;N-ethyl-N-propan-2-ylpropan-2-amine;heptaconta-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-pentatriacontayne;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 2-[[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]-3-hydroxypropanoate;methyl 2-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-1,3-oxazole-4-carboxylate;methyl 2-amino-3-hydroxypropanoate;nonahexaconta-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-tetratriacontayne;octahexaconta-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-tritriacontayne;phosphanylphosphane;trifluoroborane;fluoride has a molecular weight of 5438.28 g/mol, XLogP of 18.51, 34 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxylic acid;bis(2-methylpropyl)alumane;[dimethylamino-[(2-oxo-1-pyridinyl)oxy]methylidene]-dimethylazanium;N-ethyl-N-propan-2-ylpropan-2-amine;heptaconta-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-pentatriacontayne;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 2-[[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]-3-hydroxypropanoate;methyl 2-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-1,3-oxazole-4-carboxylate;methyl 2-amino-3-hydroxypropanoate;nonahexaconta-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-tetratriacontayne;octahexaconta-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-tritriacontayne;phosphanylphosphane;trifluoroborane;fluoride is sourced from PubChem (CID 158256665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).