(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine

C26H24F3N3O4S — CID 130303031

IUPAC(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine
SMILESCC1(C)C(N)=N[C@@]2(c3cc(Oc4ncccc4F)ccc3F)CO[C@@H](c3ccc(F)cc3)C[C@H]2S1(=O)=O
InChIInChI=1S/C26H24F3N3O4S/c1-25(2)24(30)32-26(18-12-17(9-10-19(18)28)36-23-20(29)4-3-11-31-23)14-35-21(13-22(26)37(25,33)34)15-5-7-16(27)8-6-15/h3-12,21-22H,13-14H2,1-2H3,(H2,30,32)/t21-,22-,26-/m1/s1
InChIKeyAHJOKRHJPSGPFR-XLGIIRLISA-N
MW531.56 g/mol
LogP4.58
Rot. Bonds4

About (4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine

(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine (PubChem CID 130303031) has the molecular formula C26H24F3N3O4S and a molecular weight of 531.56 g/mol. Its IUPAC name is (4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine.

Molecular Properties

Compound Name(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine
PubChem CID130303031
Molecular FormulaC26H24F3N3O4S
Molecular Weight531.56 g/mol
Exact Mass531.14
IUPAC Name(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine
SMILESCC1(C)C(N)=N[C@@]2(c3cc(Oc4ncccc4F)ccc3F)CO[C@@H](c3ccc(F)cc3)C[C@H]2S1(=O)=O
InChIInChI=1S/C26H24F3N3O4S/c1-25(2)24(30)32-26(18-12-17(9-10-19(18)28)36-23-20(29)4-3-11-31-23)14-35-21(13-22(26)37(25,33)34)15-5-7-16(27)8-6-15/h3-12,21-22H,13-14H2,1-2H3,(H2,30,32)/t21-,22-,26-/m1/s1
InChIKeyAHJOKRHJPSGPFR-XLGIIRLISA-N
XLogP4.58
TPSA103.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine?
The IUPAC name of (4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine (CID 130303031) is (4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine.
What is the SMILES notation for (4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine?
The canonical SMILES for (4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine is CC1(C)C(N)=N[C@@]2(c3cc(Oc4ncccc4F)ccc3F)CO[C@@H](c3ccc(F)cc3)C[C@H]2S1(=O)=O.
What is the InChIKey of (4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine?
The InChIKey is AHJOKRHJPSGPFR-XLGIIRLISA-N. The full InChI is InChI=1S/C26H24F3N3O4S/c1-25(2)24(30)32-26(18-12-17(9-10-19(18)28)36-23-20(29)4-3-11-31-23)14-35-21(13-22(26)37(25,33)34)15-5-7-16(27)8-6-15/h3-12,21-22H,13-14H2,1-2H3,(H2,30,32)/t21-,22-,26-/m1/s1.
What are the key properties of (4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine?
(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine has a molecular weight of 531.56 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine is sourced from PubChem (CID 130303031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).