N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-formyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(difluoro-λ4-sulfanylidene)-diethylazanium;doheptaconta-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-pentatriacontayne;henheptaconta-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;methane;trifluoroborane;fluoride

C213H77BF16N10O9S4 — CID 159333776

IUPACN-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-formyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(difluoro-λ4-sulfanylidene)-diethylazanium;doheptaconta-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-pentatriacontayne;henheptaconta-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;methane;trifluoroborane;fluoride
SMILESC.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[N+](CC)=S(F)F.FB(F)F.NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3nc(C(F)F)co3)C[C@H]2CS1.O=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3nc(C(F)F)co3)C[C@H]2CS1)c1ccccc1.O=Cc1coc([C@H]2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3ccc(F)cc3F)CO2)n1.[F-]
InChIInChI=1S/C72H6.C71H4.C24H19F4N3O3S.C24H19F2N3O4S.C17H15F4N3O2S.C4H10F2NS.CH4.BF3.FH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;25-15-6-7-16(17(26)9-15)24-12-34-19(22-29-18(10-33-22)20(27)28)8-14(24)11-35-23(31-24)30-21(32)13-4-2-1-3-5-13;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;18-9-1-2-10(11(19)4-9)17-7-26-13(3-8(17)6-27-16(22)24-17)15-23-12(5-25-15)14(20)21;1-3-7(4-2)8(5)6;;2-1(3)4;/h1-2H3;1H,2H3;1-7,9-10,14,19-20H,8,11-12H2,(H,30,31,32);1-7,9-11,15,20H,8,12-13H2,(H,28,29,31);1-2,4-5,8,13-14H,3,6-7H2,(H2,22,24);3-4H2,1-2H3;1H4;;1H/q;;;;;+1;;;/p-1/t;;14-,19+,24-;15-,20+,24-;8-,13+,17-;;;;/m..000..../s1
InChIKeyLFGPZALHCZMPDI-SZRFLHMHSA-M
MW3363.07 g/mol
LogP15.62
Rot. Bonds13

About N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-formyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(difluoro-λ4-sulfanylidene)-diethylazanium;doheptaconta-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-pentatriacontayne;henheptaconta-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;methane;trifluoroborane;fluoride

N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-formyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(difluoro-λ4-sulfanylidene)-diethylazanium;doheptaconta-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-pentatriacontayne;henheptaconta-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;methane;trifluoroborane;fluoride (PubChem CID 159333776) has the molecular formula C213H77BF16N10O9S4 and a molecular weight of 3363.07 g/mol. Its IUPAC name is N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-formyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(difluoro-λ4-sulfanylidene)-diethylazanium;doheptaconta-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-pentatriacontayne;henheptaconta-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;methane;trifluoroborane;fluoride.

Molecular Properties

Compound NameN-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-formyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(difluoro-λ4-sulfanylidene)-diethylazanium;doheptaconta-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-pentatriacontayne;henheptaconta-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;methane;trifluoroborane;fluoride
PubChem CID159333776
Molecular FormulaC213H77BF16N10O9S4
Molecular Weight3363.07 g/mol
Exact Mass3360.46
IUPAC NameN-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-formyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(difluoro-λ4-sulfanylidene)-diethylazanium;doheptaconta-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-pentatriacontayne;henheptaconta-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;methane;trifluoroborane;fluoride
SMILESC.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[N+](CC)=S(F)F.FB(F)F.NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3nc(C(F)F)co3)C[C@H]2CS1.O=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3nc(C(F)F)co3)C[C@H]2CS1)c1ccccc1.O=Cc1coc([C@H]2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3ccc(F)cc3F)CO2)n1.[F-]
InChIInChI=1S/C72H6.C71H4.C24H19F4N3O3S.C24H19F2N3O4S.C17H15F4N3O2S.C4H10F2NS.CH4.BF3.FH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;25-15-6-7-16(17(26)9-15)24-12-34-19(22-29-18(10-33-22)20(27)28)8-14(24)11-35-23(31-24)30-21(32)13-4-2-1-3-5-13;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;18-9-1-2-10(11(19)4-9)17-7-26-13(3-8(17)6-27-16(22)24-17)15-23-12(5-25-15)14(20)21;1-3-7(4-2)8(5)6;;2-1(3)4;/h1-2H3;1H,2H3;1-7,9-10,14,19-20H,8,11-12H2,(H,30,31,32);1-7,9-11,15,20H,8,12-13H2,(H,28,29,31);1-2,4-5,8,13-14H,3,6-7H2,(H2,22,24);3-4H2,1-2H3;1H4;;1H/q;;;;;+1;;;/p-1/t;;14-,19+,24-;15-,20+,24-;8-,13+,17-;;;;/m..000..../s1
InChIKeyLFGPZALHCZMPDI-SZRFLHMHSA-M
XLogP15.62
TPSA247.16 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms253
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003363.07
LogP ≤ 515.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-formyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(difluoro-λ4-sulfanylidene)-diethylazanium;doheptaconta-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-pentatriacontayne;henheptaconta-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;methane;trifluoroborane;fluoride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-formyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(difluoro-λ4-sulfanylidene)-diethylazanium;doheptaconta-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-pentatriacontayne;henheptaconta-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;methane;trifluoroborane;fluoride?
The IUPAC name of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-formyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(difluoro-λ4-sulfanylidene)-diethylazanium;doheptaconta-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-pentatriacontayne;henheptaconta-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;methane;trifluoroborane;fluoride (CID 159333776) is N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-formyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(difluoro-λ4-sulfanylidene)-diethylazanium;doheptaconta-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-pentatriacontayne;henheptaconta-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;methane;trifluoroborane;fluoride.
What is the SMILES notation for N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-formyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(difluoro-λ4-sulfanylidene)-diethylazanium;doheptaconta-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-pentatriacontayne;henheptaconta-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;methane;trifluoroborane;fluoride?
The canonical SMILES for N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-formyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(difluoro-λ4-sulfanylidene)-diethylazanium;doheptaconta-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-pentatriacontayne;henheptaconta-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;methane;trifluoroborane;fluoride 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#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC[N+](CC)=S(F)F.FB(F)F.NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3nc(C(F)F)co3)C[C@H]2CS1.O=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3nc(C(F)F)co3)C[C@H]2CS1)c1ccccc1.O=Cc1coc([C@H]2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3ccc(F)cc3F)CO2)n1.[F-].
What is the InChIKey of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-formyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(difluoro-λ4-sulfanylidene)-diethylazanium;doheptaconta-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-pentatriacontayne;henheptaconta-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;methane;trifluoroborane;fluoride?
The InChIKey is LFGPZALHCZMPDI-SZRFLHMHSA-M. The full InChI is InChI=1S/C72H6.C71H4.C24H19F4N3O3S.C24H19F2N3O4S.C17H15F4N3O2S.C4H10F2NS.CH4.BF3.FH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;25-15-6-7-16(17(26)9-15)24-12-34-19(22-29-18(10-33-22)20(27)28)8-14(24)11-35-23(31-24)30-21(32)13-4-2-1-3-5-13;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;18-9-1-2-10(11(19)4-9)17-7-26-13(3-8(17)6-27-16(22)24-17)15-23-12(5-25-15)14(20)21;1-3-7(4-2)8(5)6;;2-1(3)4;/h1-2H3;1H,2H3;1-7,9-10,14,19-20H,8,11-12H2,(H,30,31,32);1-7,9-11,15,20H,8,12-13H2,(H,28,29,31);1-2,4-5,8,13-14H,3,6-7H2,(H2,22,24);3-4H2,1-2H3;1H4;;1H/q;;;;;+1;;;/p-1/t;;14-,19+,24-;15-,20+,24-;8-,13+,17-;;;;/m..000..../s1.
What are the key properties of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-formyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(difluoro-λ4-sulfanylidene)-diethylazanium;doheptaconta-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-pentatriacontayne;henheptaconta-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;methane;trifluoroborane;fluoride?
N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-formyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(difluoro-λ4-sulfanylidene)-diethylazanium;doheptaconta-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-pentatriacontayne;henheptaconta-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;methane;trifluoroborane;fluoride has a molecular weight of 3363.07 g/mol, XLogP of 15.62, 13 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-formyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-[4-(difluoromethyl)-1,3-oxazol-2-yl]-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;(difluoro-λ4-sulfanylidene)-diethylazanium;doheptaconta-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-pentatriacontayne;henheptaconta-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;methane;trifluoroborane;fluoride is sourced from PubChem (CID 159333776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).