[(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid

C21H21FN4O6S — CID 67952289

IUPAC[(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid
SMILESCOC[C@H]1C[C@H]2CSC(N(C(=O)O)C(=O)O)=N[C@@]2(c2cc(-c3cccnn3)ccc2F)CO1
InChIInChI=1S/C21H21FN4O6S/c1-31-9-14-8-13-10-33-18(26(19(27)28)20(29)30)24-21(13,11-32-14)15-7-12(4-5-16(15)22)17-3-2-6-23-25-17/h2-7,13-14H,8-11H2,1H3,(H,27,28)(H,29,30)/t13-,14+,21-/m0/s1
InChIKeySBECLGHGOXAAOI-QTCYRWPVSA-N
MW476.49 g/mol
LogP3.29
Rot. Bonds4

About [(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid

[(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid (PubChem CID 67952289) has the molecular formula C21H21FN4O6S and a molecular weight of 476.49 g/mol. Its IUPAC name is [(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid.

Molecular Properties

Compound Name[(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid
PubChem CID67952289
Molecular FormulaC21H21FN4O6S
Molecular Weight476.49 g/mol
Exact Mass476.12
IUPAC Name[(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid
SMILESCOC[C@H]1C[C@H]2CSC(N(C(=O)O)C(=O)O)=N[C@@]2(c2cc(-c3cccnn3)ccc2F)CO1
InChIInChI=1S/C21H21FN4O6S/c1-31-9-14-8-13-10-33-18(26(19(27)28)20(29)30)24-21(13,11-32-14)15-7-12(4-5-16(15)22)17-3-2-6-23-25-17/h2-7,13-14H,8-11H2,1H3,(H,27,28)(H,29,30)/t13-,14+,21-/m0/s1
InChIKeySBECLGHGOXAAOI-QTCYRWPVSA-N
XLogP3.29
TPSA134.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid?
The IUPAC name of [(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid (CID 67952289) is [(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid.
What is the SMILES notation for [(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid?
The canonical SMILES for [(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid is COC[C@H]1C[C@H]2CSC(N(C(=O)O)C(=O)O)=N[C@@]2(c2cc(-c3cccnn3)ccc2F)CO1.
What is the InChIKey of [(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid?
The InChIKey is SBECLGHGOXAAOI-QTCYRWPVSA-N. The full InChI is InChI=1S/C21H21FN4O6S/c1-31-9-14-8-13-10-33-18(26(19(27)28)20(29)30)24-21(13,11-32-14)15-7-12(4-5-16(15)22)17-3-2-6-23-25-17/h2-7,13-14H,8-11H2,1H3,(H,27,28)(H,29,30)/t13-,14+,21-/m0/s1.
What are the key properties of [(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid?
[(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid has a molecular weight of 476.49 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid is sourced from PubChem (CID 67952289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).