(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

C17H23FN2O2S — CID 71268769

IUPAC(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCC(C)OC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccccc2F)CO1
InChIInChI=1S/C17H23FN2O2S/c1-11(2)21-8-13-7-12-9-23-16(19)20-17(12,10-22-13)14-5-3-4-6-15(14)18/h3-6,11-13H,7-10H2,1-2H3,(H2,19,20)/t12-,13+,17-/m0/s1
InChIKeyHSMUHLAUUMGHHB-AHIWAGSCSA-N
MW338.45 g/mol
LogP2.91
Rot. Bonds4

About (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 71268769) has the molecular formula C17H23FN2O2S and a molecular weight of 338.45 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID71268769
Molecular FormulaC17H23FN2O2S
Molecular Weight338.45 g/mol
Exact Mass338.15
IUPAC Name(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCC(C)OC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccccc2F)CO1
InChIInChI=1S/C17H23FN2O2S/c1-11(2)21-8-13-7-12-9-23-16(19)20-17(12,10-22-13)14-5-3-4-6-15(14)18/h3-6,11-13H,7-10H2,1-2H3,(H2,19,20)/t12-,13+,17-/m0/s1
InChIKeyHSMUHLAUUMGHHB-AHIWAGSCSA-N
XLogP2.91
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 71268769) is (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is CC(C)OC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccccc2F)CO1.
What is the InChIKey of (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is HSMUHLAUUMGHHB-AHIWAGSCSA-N. The full InChI is InChI=1S/C17H23FN2O2S/c1-11(2)21-8-13-7-12-9-23-16(19)20-17(12,10-22-13)14-5-3-4-6-15(14)18/h3-6,11-13H,7-10H2,1-2H3,(H2,19,20)/t12-,13+,17-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 338.45 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 71268769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).