4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyanobenzamide

C20H17FN4O4 — CID 74381893

IUPAC4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyanobenzamide
SMILESCC(=O)NCC1CN(c2ccc(-c3ccc(C(=O)NC#N)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H17FN4O4/c1-12(26)23-9-16-10-25(20(28)29-16)15-6-7-17(18(21)8-15)13-2-4-14(5-3-13)19(27)24-11-22/h2-8,16H,9-10H2,1H3,(H,23,26)(H,24,27)
InChIKeyTZVXQPMDOHOXIP-UHFFFAOYSA-N
MW396.38 g/mol
LogP2.16
Rot. Bonds5

About 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyanobenzamide

4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyanobenzamide (PubChem CID 74381893) has the molecular formula C20H17FN4O4 and a molecular weight of 396.38 g/mol. Its IUPAC name is 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyanobenzamide.

Molecular Properties

Compound Name4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyanobenzamide
PubChem CID74381893
Molecular FormulaC20H17FN4O4
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC Name4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyanobenzamide
SMILESCC(=O)NCC1CN(c2ccc(-c3ccc(C(=O)NC#N)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H17FN4O4/c1-12(26)23-9-16-10-25(20(28)29-16)15-6-7-17(18(21)8-15)13-2-4-14(5-3-13)19(27)24-11-22/h2-8,16H,9-10H2,1H3,(H,23,26)(H,24,27)
InChIKeyTZVXQPMDOHOXIP-UHFFFAOYSA-N
XLogP2.16
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[4-(4-cyanophenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69098886
[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 2-aminoacetate
CID 24993367
strontium;N-[[(5S)-3-[3-fluoro-4-(4-methanidylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;hydride
CID 173478166
N-[[3-[4-(4-carbamimidoylphenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69098860
N-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901
N-[[(5S)-3-[4-[4-[(3-cyanoazetidin-1-yl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11647486
N-[[3-[3-fluoro-4-(4-isocyanophenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404253
[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzoyl]amino] 4-aminobutanoate
CID 24993368
N-[[3-[3-fluoro-4-[4-(hydroxyiminomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 173196227
N-[[3-[3-fluoro-4-(3-fluorophenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142987396
N-[[3-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22274293
[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide
CID 143007056

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyanobenzamide?
The IUPAC name of 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyanobenzamide (CID 74381893) is 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyanobenzamide.
What is the SMILES notation for 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyanobenzamide?
The canonical SMILES for 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyanobenzamide is CC(=O)NCC1CN(c2ccc(-c3ccc(C(=O)NC#N)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyanobenzamide?
The InChIKey is TZVXQPMDOHOXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4/c1-12(26)23-9-16-10-25(20(28)29-16)15-6-7-17(18(21)8-15)13-2-4-14(5-3-13)19(27)24-11-22/h2-8,16H,9-10H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyanobenzamide?
4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyanobenzamide has a molecular weight of 396.38 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-cyanobenzamide is sourced from PubChem (CID 74381893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).