ethane;5-ethyl-3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one

C17H25FN2O7 — CID 143914751

IUPACethane;5-ethyl-3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one
SMILESCC.CCC1CN(c2ccc(N3CC(O)(O)OC(O)(O)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C15H19FN2O7.C2H6/c1-2-10-6-18(13(19)24-10)9-3-4-12(11(16)5-9)17-7-14(20,21)25-15(22,23)8-17;1-2/h3-5,10,20-23H,2,6-8H2,1H3;1-2H3
InChIKeyMSPZBNJBXKJXCF-UHFFFAOYSA-N
MW388.39 g/mol
LogP0.70
Rot. Bonds3

About ethane;5-ethyl-3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one

ethane;5-ethyl-3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 143914751) has the molecular formula C17H25FN2O7 and a molecular weight of 388.39 g/mol. Its IUPAC name is ethane;5-ethyl-3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Nameethane;5-ethyl-3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one
PubChem CID143914751
Molecular FormulaC17H25FN2O7
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Nameethane;5-ethyl-3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one
SMILESCC.CCC1CN(c2ccc(N3CC(O)(O)OC(O)(O)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C15H19FN2O7.C2H6/c1-2-10-6-18(13(19)24-10)9-3-4-12(11(16)5-9)17-7-14(20,21)25-15(22,23)8-17;1-2/h3-5,10,20-23H,2,6-8H2,1H3;1-2H3
InChIKeyMSPZBNJBXKJXCF-UHFFFAOYSA-N
XLogP0.70
TPSA122.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-[[3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide
CID 145494793
4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]morpholin-3-one
CID 118177592
(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 91016605
3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 126496189
acetonitrile;(5S)-5-ethyl-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;propan-2-ol
CID 91488741
CID 145494795
CID 145494795
3-[4-(2,5-dihydropyrrol-1-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 123927196
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;hydrochloride
CID 159506211
(5R)-3-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 10566736
3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 70196444
3-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 68698798
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of ethane;5-ethyl-3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one (CID 143914751) is ethane;5-ethyl-3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for ethane;5-ethyl-3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for ethane;5-ethyl-3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one is CC.CCC1CN(c2ccc(N3CC(O)(O)OC(O)(O)C3)c(F)c2)C(=O)O1.
What is the InChIKey of ethane;5-ethyl-3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is MSPZBNJBXKJXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O7.C2H6/c1-2-10-6-18(13(19)24-10)9-3-4-12(11(16)5-9)17-7-14(20,21)25-15(22,23)8-17;1-2/h3-5,10,20-23H,2,6-8H2,1H3;1-2H3.
What are the key properties of ethane;5-ethyl-3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one?
ethane;5-ethyl-3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 388.39 g/mol, XLogP of 0.70, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyl-3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 143914751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).