N-[[3-[4-(1-cyano-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane

C18H23FN6O3 — CID 143963499

IUPACN-[[3-[4-(1-cyano-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane
SMILESCC.CC(=O)NCC1CN(c2ccc(N3C=NN(C#N)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H17FN6O3.C2H6/c1-11(24)19-7-13-8-23(16(25)26-13)12-2-3-15(14(17)6-12)21-4-5-22(9-18)20-10-21;1-2/h2-3,6,10,13H,4-5,7-8H2,1H3,(H,19,24);1-2H3
InChIKeyDKHGLARCXCNLSC-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.86
Rot. Bonds4

About N-[[3-[4-(1-cyano-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane

N-[[3-[4-(1-cyano-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane (PubChem CID 143963499) has the molecular formula C18H23FN6O3 and a molecular weight of 390.42 g/mol. Its IUPAC name is N-[[3-[4-(1-cyano-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane.

Molecular Properties

Compound NameN-[[3-[4-(1-cyano-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane
PubChem CID143963499
Molecular FormulaC18H23FN6O3
Molecular Weight390.42 g/mol
Exact Mass390.18
IUPAC NameN-[[3-[4-(1-cyano-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane
SMILESCC.CC(=O)NCC1CN(c2ccc(N3C=NN(C#N)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H17FN6O3.C2H6/c1-11(24)19-7-13-8-23(16(25)26-13)12-2-3-15(14(17)6-12)21-4-5-22(9-18)20-10-21;1-2/h2-3,6,10,13H,4-5,7-8H2,1H3,(H,19,24);1-2H3
InChIKeyDKHGLARCXCNLSC-UHFFFAOYSA-N
XLogP1.86
TPSA101.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 74951064
N-[[3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 75096148
N-[[3-[3-fluoro-4-(1-methylsulfonyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70902105
N-[[3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 75096545
N-[[(5S)-3-[3-fluoro-4-[1-[(1-methylimidazol-2-yl)methyl]-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66548797
N-[[(5S)-3-[3-fluoro-4-[1-(2H-tetrazol-5-ylmethyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66548597
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-[(3S)-3-cyanopyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44610035
N-[[3-[4-(3-cyanopyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67132306
N-[[3-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462595
N-[[(5S)-3-[3-fluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58697749
N-[[(5S)-3-[3-fluoro-4-[1-[(5-formylthiophen-3-yl)methyl]-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66548813

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(1-cyano-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane?
The IUPAC name of N-[[3-[4-(1-cyano-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane (CID 143963499) is N-[[3-[4-(1-cyano-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane.
What is the SMILES notation for N-[[3-[4-(1-cyano-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane?
The canonical SMILES for N-[[3-[4-(1-cyano-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane is CC.CC(=O)NCC1CN(c2ccc(N3C=NN(C#N)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[3-[4-(1-cyano-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane?
The InChIKey is DKHGLARCXCNLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O3.C2H6/c1-11(24)19-7-13-8-23(16(25)26-13)12-2-3-15(14(17)6-12)21-4-5-22(9-18)20-10-21;1-2/h2-3,6,10,13H,4-5,7-8H2,1H3,(H,19,24);1-2H3.
What are the key properties of N-[[3-[4-(1-cyano-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane?
N-[[3-[4-(1-cyano-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane has a molecular weight of 390.42 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(1-cyano-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane is sourced from PubChem (CID 143963499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).