ethane;N-[[3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide

C17H24FN3O8 — CID 145494793

IUPACethane;N-[[3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide
SMILESCC.O=CNCC1CN(c2ccc(N3CC(O)(O)OC(O)(O)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C15H18FN3O8.C2H6/c16-11-3-9(19-5-10(4-17-8-20)26-13(19)21)1-2-12(11)18-6-14(22,23)27-15(24,25)7-18;1-2/h1-3,8,10,22-25H,4-7H2,(H,17,20);1-2H3
InChIKeyQKGQDRKXXDOGNL-UHFFFAOYSA-N
MW417.39 g/mol
LogP-0.96
Rot. Bonds5

About ethane;N-[[3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide

ethane;N-[[3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide (PubChem CID 145494793) has the molecular formula C17H24FN3O8 and a molecular weight of 417.39 g/mol. Its IUPAC name is ethane;N-[[3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide.

Molecular Properties

Compound Nameethane;N-[[3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide
PubChem CID145494793
Molecular FormulaC17H24FN3O8
Molecular Weight417.39 g/mol
Exact Mass417.15
IUPAC Nameethane;N-[[3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide
SMILESCC.O=CNCC1CN(c2ccc(N3CC(O)(O)OC(O)(O)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C15H18FN3O8.C2H6/c16-11-3-9(19-5-10(4-17-8-20)26-13(19)21)1-2-12(11)18-6-14(22,23)27-15(24,25)7-18;1-2/h1-3,8,10,22-25H,4-7H2,(H,17,20);1-2H3
InChIKeyQKGQDRKXXDOGNL-UHFFFAOYSA-N
XLogP-0.96
TPSA152.03 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 5-0.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethane;5-ethyl-3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one
CID 143914751
N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide
CID 24885427
N-[[3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide;hydrochloride
CID 142686777
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[(5S)-3-(4-azido-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide
CID 89363600
[3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid
CID 126483798
N-[[3-[4-(3,3-dimethyl-2-oxoazetidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67692426
acetaldehyde;3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;ethanol
CID 142224197
N-[[(5S)-3-[4-(3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 155725001
methyl N-[[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 126494437
N-[[(5S)-3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11290525
N-[[3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142224217

Frequently Asked Questions

What is the IUPAC name of ethane;N-[[3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide?
The IUPAC name of 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) is ethane;N-[[3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide.
What is the SMILES notation for ethane;N-[[3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide?
The canonical SMILES for ethane;N-[[3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide is CC.O=CNCC1CN(c2ccc(N3CC(O)(O)OC(O)(O)C3)c(F)c2)C(=O)O1.
What is the InChIKey of ethane;N-[[3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide?
The InChIKey is QKGQDRKXXDOGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O8.C2H6/c16-11-3-9(19-5-10(4-17-8-20)26-13(19)21)1-2-12(11)18-6-14(22,23)27-15(24,25)7-18;1-2/h1-3,8,10,22-25H,4-7H2,(H,17,20);1-2H3.
What are the key properties of ethane;N-[[3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide?
ethane;N-[[3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide has a molecular weight of 417.39 g/mol, XLogP of -0.96, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[[3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide is sourced from PubChem (CID 145494793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).