(3R,3aR)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

C15H17FN2O4S — CID 162654169

IUPAC(3R,3aR)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESO=C1O[C@@H](CO)[C@H]2COc3cc(N4CCSCC4)c(F)cc3N12
InChIInChI=1S/C15H17FN2O4S/c16-9-5-11-13(6-10(9)17-1-3-23-4-2-17)21-8-12-14(7-19)22-15(20)18(11)12/h5-6,12,14,19H,1-4,7-8H2/t12-,14+/m1/s1
InChIKeyLCGUTDSWKMOECK-OCCSQVGLSA-N
MW340.38 g/mol
LogP1.46
Rot. Bonds2

About (3R,3aR)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

(3R,3aR)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (PubChem CID 162654169) has the molecular formula C15H17FN2O4S and a molecular weight of 340.38 g/mol. Its IUPAC name is (3R,3aR)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.

Molecular Properties

Compound Name(3R,3aR)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
PubChem CID162654169
Molecular FormulaC15H17FN2O4S
Molecular Weight340.38 g/mol
Exact Mass340.09
IUPAC Name(3R,3aR)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESO=C1O[C@@H](CO)[C@H]2COc3cc(N4CCSCC4)c(F)cc3N12
InChIInChI=1S/C15H17FN2O4S/c16-9-5-11-13(6-10(9)17-1-3-23-4-2-17)21-8-12-14(7-19)22-15(20)18(11)12/h5-6,12,14,19H,1-4,7-8H2/t12-,14+/m1/s1
InChIKeyLCGUTDSWKMOECK-OCCSQVGLSA-N
XLogP1.46
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The IUPAC name of (3R,3aR)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (CID 162654169) is (3R,3aR)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.
What is the SMILES notation for (3R,3aR)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The canonical SMILES for (3R,3aR)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is O=C1O[C@@H](CO)[C@H]2COc3cc(N4CCSCC4)c(F)cc3N12.
What is the InChIKey of (3R,3aR)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The InChIKey is LCGUTDSWKMOECK-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H17FN2O4S/c16-9-5-11-13(6-10(9)17-1-3-23-4-2-17)21-8-12-14(7-19)22-15(20)18(11)12/h5-6,12,14,19H,1-4,7-8H2/t12-,14+/m1/s1.
What are the key properties of (3R,3aR)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
(3R,3aR)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one has a molecular weight of 340.38 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is sourced from PubChem (CID 162654169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).