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

C16H19FN2O4S — CID 147711616

IUPAC(3R,3aS)-8-fluoro-3-(methoxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESCOC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12
InChIInChI=1S/C16H19FN2O4S/c1-21-9-15-13-8-22-14-7-11(18-2-4-24-5-3-18)10(17)6-12(14)19(13)16(20)23-15/h6-7,13,15H,2-5,8-9H2,1H3/t13-,15-/m0/s1
InChIKeyGUVAOXWPMUTCIP-ZFWWWQNUSA-N
MW354.40 g/mol
LogP2.11
Rot. Bonds3

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

(3R,3aS)-8-fluoro-3-(methoxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (PubChem CID 147711616) has the molecular formula C16H19FN2O4S and a molecular weight of 354.40 g/mol. Its IUPAC name is (3R,3aS)-8-fluoro-3-(methoxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.

Molecular Properties

Compound Name(3R,3aS)-8-fluoro-3-(methoxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
PubChem CID147711616
Molecular FormulaC16H19FN2O4S
Molecular Weight354.40 g/mol
Exact Mass354.10
IUPAC Name(3R,3aS)-8-fluoro-3-(methoxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESCOC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12
InChIInChI=1S/C16H19FN2O4S/c1-21-9-15-13-8-22-14-7-11(18-2-4-24-5-3-18)10(17)6-12(14)19(13)16(20)23-15/h6-7,13,15H,2-5,8-9H2,1H3/t13-,15-/m0/s1
InChIKeyGUVAOXWPMUTCIP-ZFWWWQNUSA-N
XLogP2.11
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-8-fluoro-3-(methoxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The IUPAC name of (3R,3aS)-8-fluoro-3-(methoxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (CID 147711616) is (3R,3aS)-8-fluoro-3-(methoxymethyl)-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,3aS)-8-fluoro-3-(methoxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The canonical SMILES for (3R,3aS)-8-fluoro-3-(methoxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is COC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12.
What is the InChIKey of (3R,3aS)-8-fluoro-3-(methoxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The InChIKey is GUVAOXWPMUTCIP-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H19FN2O4S/c1-21-9-15-13-8-22-14-7-11(18-2-4-24-5-3-18)10(17)6-12(14)19(13)16(20)23-15/h6-7,13,15H,2-5,8-9H2,1H3/t13-,15-/m0/s1.
What are the key properties of (3R,3aS)-8-fluoro-3-(methoxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
(3R,3aS)-8-fluoro-3-(methoxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one has a molecular weight of 354.40 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-8-fluoro-3-(methoxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is sourced from PubChem (CID 147711616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).