(4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;methane;octapentaconta-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-nonacosayne

C100H46F2N6O3S2 — CID 161057791

IUPAC(4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;methane;octapentaconta-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-nonacosayne
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#C.[C-]#[N+]c1ccc(F)c([C@]23CO[C@@H](C4CC4)C[C@H]2CSC(N)=N3)c1.[C-]#[N+]c1ccc(F)c([C@]23CO[C@@H](C4CC4)C[C@H]2CSC(NC(=O)c2ccccc2)=N3)c1
InChIInChI=1S/C58H2.C24H22FN3O2S.C17H18FN3OS.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-26-18-9-10-20(25)19(12-18)24-14-30-21(15-7-8-15)11-17(24)13-31-23(28-24)27-22(29)16-5-3-2-4-6-16;1-20-12-4-5-14(18)13(7-12)17-9-22-15(10-2-3-10)6-11(17)8-23-16(19)21-17;/h1-2H;2-6,9-10,12,15,17,21H,7-8,11,13-14H2,(H,27,28,29);4-5,7,10-11,15H,2-3,6,8-9H2,(H2,19,21);1H4/t;17-,21+,24-;11-,15+,17-;/m.00./s1
InChIKeyUCZFNVLNMTYBIE-POSMWBQISA-N
MW1481.64 g/mol
LogP9.35
Rot. Bonds5

About (4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;methane;octapentaconta-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-nonacosayne

(4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;methane;octapentaconta-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-nonacosayne (PubChem CID 161057791) has the molecular formula C100H46F2N6O3S2 and a molecular weight of 1481.64 g/mol. Its IUPAC name is (4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;methane;octapentaconta-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-nonacosayne.

Molecular Properties

Compound Name(4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;methane;octapentaconta-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-nonacosayne
PubChem CID161057791
Molecular FormulaC100H46F2N6O3S2
Molecular Weight1481.64 g/mol
Exact Mass1480.30
IUPAC Name(4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;methane;octapentaconta-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-nonacosayne
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#C.[C-]#[N+]c1ccc(F)c([C@]23CO[C@@H](C4CC4)C[C@H]2CSC(N)=N3)c1.[C-]#[N+]c1ccc(F)c([C@]23CO[C@@H](C4CC4)C[C@H]2CSC(NC(=O)c2ccccc2)=N3)c1
InChIInChI=1S/C58H2.C24H22FN3O2S.C17H18FN3OS.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-26-18-9-10-20(25)19(12-18)24-14-30-21(15-7-8-15)11-17(24)13-31-23(28-24)27-22(29)16-5-3-2-4-6-16;1-20-12-4-5-14(18)13(7-12)17-9-22-15(10-2-3-10)6-11(17)8-23-16(19)21-17;/h1-2H;2-6,9-10,12,15,17,21H,7-8,11,13-14H2,(H,27,28,29);4-5,7,10-11,15H,2-3,6,8-9H2,(H2,19,21);1H4/t;17-,21+,24-;11-,15+,17-;/m.00./s1
InChIKeyUCZFNVLNMTYBIE-POSMWBQISA-N
XLogP9.35
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001481.64
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;methane;octapentaconta-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-nonacosayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;methane;octapentaconta-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-nonacosayne?
The IUPAC name of (4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;methane;octapentaconta-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-nonacosayne (CID 161057791) is (4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;methane;octapentaconta-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-nonacosayne.
What is the SMILES notation for (4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;methane;octapentaconta-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-nonacosayne?
The canonical SMILES for (4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;methane;octapentaconta-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-nonacosayne 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#C.[C-]#[N+]c1ccc(F)c([C@]23CO[C@@H](C4CC4)C[C@H]2CSC(N)=N3)c1.[C-]#[N+]c1ccc(F)c([C@]23CO[C@@H](C4CC4)C[C@H]2CSC(NC(=O)c2ccccc2)=N3)c1.
What is the InChIKey of (4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;methane;octapentaconta-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-nonacosayne?
The InChIKey is UCZFNVLNMTYBIE-POSMWBQISA-N. The full InChI is InChI=1S/C58H2.C24H22FN3O2S.C17H18FN3OS.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-26-18-9-10-20(25)19(12-18)24-14-30-21(15-7-8-15)11-17(24)13-31-23(28-24)27-22(29)16-5-3-2-4-6-16;1-20-12-4-5-14(18)13(7-12)17-9-22-15(10-2-3-10)6-11(17)8-23-16(19)21-17;/h1-2H;2-6,9-10,12,15,17,21H,7-8,11,13-14H2,(H,27,28,29);4-5,7,10-11,15H,2-3,6,8-9H2,(H2,19,21);1H4/t;17-,21+,24-;11-,15+,17-;/m.00./s1.
What are the key properties of (4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;methane;octapentaconta-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-nonacosayne?
(4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;methane;octapentaconta-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-nonacosayne has a molecular weight of 1481.64 g/mol, XLogP of 9.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-6-cyclopropyl-8a-(2-fluoro-5-isocyanophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;methane;octapentaconta-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-nonacosayne is sourced from PubChem (CID 161057791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).