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

C21H23FN2O2S — CID 59281170

IUPAC(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccccc3F)CO[C@@H](COCc3ccccc3)C[C@H]2CS1
InChIInChI=1S/C21H23FN2O2S/c22-19-9-5-4-8-18(19)21-14-26-17(10-16(21)13-27-20(23)24-21)12-25-11-15-6-2-1-3-7-15/h1-9,16-17H,10-14H2,(H2,23,24)/t16-,17+,21-/m0/s1
InChIKeyREBUJJAJANWUAE-FVJLSDCUSA-N
MW386.49 g/mol
LogP3.70
Rot. Bonds5

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

(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 59281170) has the molecular formula C21H23FN2O2S and a molecular weight of 386.49 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID59281170
Molecular FormulaC21H23FN2O2S
Molecular Weight386.49 g/mol
Exact Mass386.15
IUPAC Name(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccccc3F)CO[C@@H](COCc3ccccc3)C[C@H]2CS1
InChIInChI=1S/C21H23FN2O2S/c22-19-9-5-4-8-18(19)21-14-26-17(10-16(21)13-27-20(23)24-21)12-25-11-15-6-2-1-3-7-15/h1-9,16-17H,10-14H2,(H2,23,24)/t16-,17+,21-/m0/s1
InChIKeyREBUJJAJANWUAE-FVJLSDCUSA-N
XLogP3.70
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 59281170) is (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3ccccc3F)CO[C@@H](COCc3ccccc3)C[C@H]2CS1.
What is the InChIKey of (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is REBUJJAJANWUAE-FVJLSDCUSA-N. The full InChI is InChI=1S/C21H23FN2O2S/c22-19-9-5-4-8-18(19)21-14-26-17(10-16(21)13-27-20(23)24-21)12-25-11-15-6-2-1-3-7-15/h1-9,16-17H,10-14H2,(H2,23,24)/t16-,17+,21-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 386.49 g/mol, XLogP of 3.70, 5 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-(phenylmethoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 59281170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).