[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfinate

C18H23FN2O6S — CID 143058308

IUPAC[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfinate
SMILESCS(=O)OCC1CN(c2ccc(N3CCC4(CC3)OCCO4)c(F)c2)C(=O)O1
InChIInChI=1S/C18H23FN2O6S/c1-28(23)26-12-14-11-21(17(22)27-14)13-2-3-16(15(19)10-13)20-6-4-18(5-7-20)24-8-9-25-18/h2-3,10,14H,4-9,11-12H2,1H3
InChIKeyQAGVSXQWVRIYQM-UHFFFAOYSA-N
MW414.46 g/mol
LogP1.80
Rot. Bonds5

About [3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfinate

[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfinate (PubChem CID 143058308) has the molecular formula C18H23FN2O6S and a molecular weight of 414.46 g/mol. Its IUPAC name is [3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfinate.

Molecular Properties

Compound Name[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfinate
PubChem CID143058308
Molecular FormulaC18H23FN2O6S
Molecular Weight414.46 g/mol
Exact Mass414.13
IUPAC Name[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfinate
SMILESCS(=O)OCC1CN(c2ccc(N3CCC4(CC3)OCCO4)c(F)c2)C(=O)O1
InChIInChI=1S/C18H23FN2O6S/c1-28(23)26-12-14-11-21(17(22)27-14)13-2-3-16(15(19)10-13)20-6-4-18(5-7-20)24-8-9-25-18/h2-3,10,14H,4-9,11-12H2,1H3
InChIKeyQAGVSXQWVRIYQM-UHFFFAOYSA-N
XLogP1.80
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-5-[(5-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 70883889
(5R)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 10179280
[(5R)-3-[4-(6,6-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 59754043
1-[[(5R)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxamide
CID 59363273
[(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 90160088
N-[1-[[(5S)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide
CID 87542207
(5R)-3-(3-fluoro-4-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,2'-1,3-dioxolane]-2-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 71182943
N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-methylacetamide
CID 118689021
3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 91473746
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
actinium;[3-[4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanide
CID 18713333
3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 54334011

Frequently Asked Questions

What is the IUPAC name of [3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfinate?
The IUPAC name of [3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfinate (CID 143058308) is [3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfinate.
What is the SMILES notation for [3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfinate?
The canonical SMILES for [3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfinate is CS(=O)OCC1CN(c2ccc(N3CCC4(CC3)OCCO4)c(F)c2)C(=O)O1.
What is the InChIKey of [3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfinate?
The InChIKey is QAGVSXQWVRIYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O6S/c1-28(23)26-12-14-11-21(17(22)27-14)13-2-3-16(15(19)10-13)20-6-4-18(5-7-20)24-8-9-25-18/h2-3,10,14H,4-9,11-12H2,1H3.
What are the key properties of [3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfinate?
[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfinate has a molecular weight of 414.46 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfinate is sourced from PubChem (CID 143058308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).