(4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine

C20H23FN4O5S — CID 137462309

IUPAC(4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine
SMILESCOC[C@H]1C[C@@H]2[C@](c3cc(Oc4cccnc4)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O
InChIInChI=1S/C20H23FN4O5S/c1-25-19(22)24-20(12-29-15(11-28-2)9-18(20)31(25,26)27)16-8-13(5-6-17(16)21)30-14-4-3-7-23-10-14/h3-8,10,15,18H,9,11-12H2,1-2H3,(H2,22,24)/t15-,18-,20-/m1/s1
InChIKeyYFHWXSNPSQPXEP-XFQXTVEOSA-N
MW450.49 g/mol
LogP1.60
Rot. Bonds5

About (4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine

(4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine (PubChem CID 137462309) has the molecular formula C20H23FN4O5S and a molecular weight of 450.49 g/mol. Its IUPAC name is (4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine.

Molecular Properties

Compound Name(4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine
PubChem CID137462309
Molecular FormulaC20H23FN4O5S
Molecular Weight450.49 g/mol
Exact Mass450.14
IUPAC Name(4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine
SMILESCOC[C@H]1C[C@@H]2[C@](c3cc(Oc4cccnc4)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O
InChIInChI=1S/C20H23FN4O5S/c1-25-19(22)24-20(12-29-15(11-28-2)9-18(20)31(25,26)27)16-8-13(5-6-17(16)21)30-14-4-3-7-23-10-14/h3-8,10,15,18H,9,11-12H2,1-2H3,(H2,22,24)/t15-,18-,20-/m1/s1
InChIKeyYFHWXSNPSQPXEP-XFQXTVEOSA-N
XLogP1.60
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine?
The IUPAC name of (4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine (CID 137462309) is (4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine.
What is the SMILES notation for (4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine?
The canonical SMILES for (4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine is COC[C@H]1C[C@@H]2[C@](c3cc(Oc4cccnc4)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.
What is the InChIKey of (4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine?
The InChIKey is YFHWXSNPSQPXEP-XFQXTVEOSA-N. The full InChI is InChI=1S/C20H23FN4O5S/c1-25-19(22)24-20(12-29-15(11-28-2)9-18(20)31(25,26)27)16-8-13(5-6-17(16)21)30-14-4-3-7-23-10-14/h3-8,10,15,18H,9,11-12H2,1-2H3,(H2,22,24)/t15-,18-,20-/m1/s1.
What are the key properties of (4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine?
(4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine has a molecular weight of 450.49 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8aR)-4a-(2-fluoro-5-pyridin-3-yloxyphenyl)-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine is sourced from PubChem (CID 137462309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).