methyl 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]carbamate

C16H18FN5O5 — CID 75096338

IUPACmethyl 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]carbamate
SMILESCOC(=O)NCC1CN(c2ccc(N3C=NN(C=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H18FN5O5/c1-26-15(24)18-7-12-8-22(16(25)27-12)11-2-3-14(13(17)6-11)20-4-5-21(10-23)19-9-20/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H,18,24)
InChIKeyXIOLGBBIXWWYIP-UHFFFAOYSA-N
MW379.35 g/mol
LogP0.73
Rot. Bonds5

About methyl 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]carbamate

methyl 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]carbamate (PubChem CID 75096338) has the molecular formula C16H18FN5O5 and a molecular weight of 379.35 g/mol. Its IUPAC name is methyl 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]carbamate.

Molecular Properties

Compound Namemethyl 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]carbamate
PubChem CID75096338
Molecular FormulaC16H18FN5O5
Molecular Weight379.35 g/mol
Exact Mass379.13
IUPAC Namemethyl 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]carbamate
SMILESCOC(=O)NCC1CN(c2ccc(N3C=NN(C=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H18FN5O5/c1-26-15(24)18-7-12-8-22(16(25)27-12)11-2-3-14(13(17)6-11)20-4-5-21(10-23)19-9-20/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H,18,24)
InChIKeyXIOLGBBIXWWYIP-UHFFFAOYSA-N
XLogP0.73
TPSA103.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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
1-amino-1-ethyl-3-[[(5S)-3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
CID 89083060
4-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
CID 58361761
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
4-[2-fluoro-4-[2-oxo-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
CID 76734392
4-[4-[(5S)-5-(4,4-difluoro-3-sulfanylidenebutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
CID 58361743
O-methyl N-[[(5S)-3-[3-fluoro-4-[1-(2-oxopropanoyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 45139015
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
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
methyl N-[[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 70810531
methyl N-[[(5S)-3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 58610310
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

Frequently Asked Questions

What is the IUPAC name of methyl 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]carbamate?
The IUPAC name of methyl 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]carbamate (CID 75096338) is methyl 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]carbamate.
What is the SMILES notation for methyl 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]carbamate?
The canonical SMILES for methyl 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]carbamate is COC(=O)NCC1CN(c2ccc(N3C=NN(C=O)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of methyl 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]carbamate?
The InChIKey is XIOLGBBIXWWYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O5/c1-26-15(24)18-7-12-8-22(16(25)27-12)11-2-3-14(13(17)6-11)20-4-5-21(10-23)19-9-20/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H,18,24).
What are the key properties of methyl 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]carbamate?
methyl 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]carbamate has a molecular weight of 379.35 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]carbamate is sourced from PubChem (CID 75096338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).