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

C21H23F2N3O4S — CID 137406870

IUPAC(4aS,7S,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine
SMILESC[C@H]1C[C@@H]2[C@](c3cc(Oc4ncccc4F)ccc3F)(CO1)N=C(N)C(C)(C)S2(=O)=O
InChIInChI=1S/C21H23F2N3O4S/c1-12-9-17-21(11-29-12,26-19(24)20(2,3)31(17,27)28)14-10-13(6-7-15(14)22)30-18-16(23)5-4-8-25-18/h4-8,10,12,17H,9,11H2,1-3H3,(H2,24,26)/t12-,17+,21+/m0/s1
InChIKeyNUTYXXXZWVAGHN-LKNMKHRSSA-N
MW451.50 g/mol
LogP3.09
Rot. Bonds3

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

(4aS,7S,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine (PubChem CID 137406870) has the molecular formula C21H23F2N3O4S and a molecular weight of 451.50 g/mol. Its IUPAC name is (4aS,7S,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine.

Molecular Properties

Compound Name(4aS,7S,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine
PubChem CID137406870
Molecular FormulaC21H23F2N3O4S
Molecular Weight451.50 g/mol
Exact Mass451.14
IUPAC Name(4aS,7S,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine
SMILESC[C@H]1C[C@@H]2[C@](c3cc(Oc4ncccc4F)ccc3F)(CO1)N=C(N)C(C)(C)S2(=O)=O
InChIInChI=1S/C21H23F2N3O4S/c1-12-9-17-21(11-29-12,26-19(24)20(2,3)31(17,27)28)14-10-13(6-7-15(14)22)30-18-16(23)5-4-8-25-18/h4-8,10,12,17H,9,11H2,1-3H3,(H2,24,26)/t12-,17+,21+/m0/s1
InChIKeyNUTYXXXZWVAGHN-LKNMKHRSSA-N
XLogP3.09
TPSA103.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aS,7S,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-2,2,7-trimethyl-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,7S,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine?
The IUPAC name of (4aS,7S,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine (CID 137406870) is (4aS,7S,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine.
What is the SMILES notation for (4aS,7S,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine?
The canonical SMILES for (4aS,7S,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine is C[C@H]1C[C@@H]2[C@](c3cc(Oc4ncccc4F)ccc3F)(CO1)N=C(N)C(C)(C)S2(=O)=O.
What is the InChIKey of (4aS,7S,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine?
The InChIKey is NUTYXXXZWVAGHN-LKNMKHRSSA-N. The full InChI is InChI=1S/C21H23F2N3O4S/c1-12-9-17-21(11-29-12,26-19(24)20(2,3)31(17,27)28)14-10-13(6-7-15(14)22)30-18-16(23)5-4-8-25-18/h4-8,10,12,17H,9,11H2,1-3H3,(H2,24,26)/t12-,17+,21+/m0/s1.
What are the key properties of (4aS,7S,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine?
(4aS,7S,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine has a molecular weight of 451.50 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine is sourced from PubChem (CID 137406870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).