[(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl acetate

C17H19FN2O5S — CID 162652928

IUPAC[(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12
InChIInChI=1S/C17H19FN2O5S/c1-10(21)23-9-16-14-8-24-15-7-12(19-2-4-26-5-3-19)11(18)6-13(15)20(14)17(22)25-16/h6-7,14,16H,2-5,8-9H2,1H3/t14-,16-/m0/s1
InChIKeyMQKHAXZWJCGLCY-HOCLYGCPSA-N
MW382.41 g/mol
LogP2.03
Rot. Bonds3

About [(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl acetate

[(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl acetate (PubChem CID 162652928) has the molecular formula C17H19FN2O5S and a molecular weight of 382.41 g/mol. Its IUPAC name is [(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl acetate
PubChem CID162652928
Molecular FormulaC17H19FN2O5S
Molecular Weight382.41 g/mol
Exact Mass382.10
IUPAC Name[(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12
InChIInChI=1S/C17H19FN2O5S/c1-10(21)23-9-16-14-8-24-15-7-12(19-2-4-26-5-3-19)11(18)6-13(15)20(14)17(22)25-16/h6-7,14,16H,2-5,8-9H2,1H3/t14-,16-/m0/s1
InChIKeyMQKHAXZWJCGLCY-HOCLYGCPSA-N
XLogP2.03
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl acetate?
The IUPAC name of [(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl acetate (CID 162652928) is [(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl acetate.
What is the SMILES notation for [(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl acetate?
The canonical SMILES for [(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl acetate is CC(=O)OC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12.
What is the InChIKey of [(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl acetate?
The InChIKey is MQKHAXZWJCGLCY-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H19FN2O5S/c1-10(21)23-9-16-14-8-24-15-7-12(19-2-4-26-5-3-19)11(18)6-13(15)20(14)17(22)25-16/h6-7,14,16H,2-5,8-9H2,1H3/t14-,16-/m0/s1.
What are the key properties of [(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl acetate?
[(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl acetate has a molecular weight of 382.41 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl acetate is sourced from PubChem (CID 162652928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).