[(4aR,6R,8aS)-2-amino-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol

C14H17FN2O2S — CID 58406040

IUPAC[(4aR,6R,8aS)-2-amino-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol
SMILESNC1=N[C@@]2(c3ccccc3F)CO[C@@H](CO)C[C@H]2CS1
InChIInChI=1S/C14H17FN2O2S/c15-12-4-2-1-3-11(12)14-8-19-10(6-18)5-9(14)7-20-13(16)17-14/h1-4,9-10,18H,5-8H2,(H2,16,17)/t9-,10+,14-/m0/s1
InChIKeyQOTXVNVFFXKYIK-RBZYPMLTSA-N
MW296.37 g/mol
LogP1.48
Rot. Bonds2

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

[(4aR,6R,8aS)-2-amino-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol (PubChem CID 58406040) has the molecular formula C14H17FN2O2S and a molecular weight of 296.37 g/mol. Its IUPAC name is [(4aR,6R,8aS)-2-amino-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol.

Molecular Properties

Compound Name[(4aR,6R,8aS)-2-amino-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol
PubChem CID58406040
Molecular FormulaC14H17FN2O2S
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC Name[(4aR,6R,8aS)-2-amino-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol
SMILESNC1=N[C@@]2(c3ccccc3F)CO[C@@H](CO)C[C@H]2CS1
InChIInChI=1S/C14H17FN2O2S/c15-12-4-2-1-3-11(12)14-8-19-10(6-18)5-9(14)7-20-13(16)17-14/h1-4,9-10,18H,5-8H2,(H2,16,17)/t9-,10+,14-/m0/s1
InChIKeyQOTXVNVFFXKYIK-RBZYPMLTSA-N
XLogP1.48
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,8aS)-2-amino-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol?
The IUPAC name of [(4aR,6R,8aS)-2-amino-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol (CID 58406040) is [(4aR,6R,8aS)-2-amino-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol.
What is the SMILES notation for [(4aR,6R,8aS)-2-amino-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol?
The canonical SMILES for [(4aR,6R,8aS)-2-amino-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol is NC1=N[C@@]2(c3ccccc3F)CO[C@@H](CO)C[C@H]2CS1.
What is the InChIKey of [(4aR,6R,8aS)-2-amino-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol?
The InChIKey is QOTXVNVFFXKYIK-RBZYPMLTSA-N. The full InChI is InChI=1S/C14H17FN2O2S/c15-12-4-2-1-3-11(12)14-8-19-10(6-18)5-9(14)7-20-13(16)17-14/h1-4,9-10,18H,5-8H2,(H2,16,17)/t9-,10+,14-/m0/s1.
What are the key properties of [(4aR,6R,8aS)-2-amino-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol?
[(4aR,6R,8aS)-2-amino-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol has a molecular weight of 296.37 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,8aS)-2-amino-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]methanol is sourced from PubChem (CID 58406040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).