3-(6-ethyl-7-fluoro-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione

C14H13FN2O4 — CID 176558678

IUPAC3-(6-ethyl-7-fluoro-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
SMILESCCc1ccc2c(oc(=O)n2C2CCC(=O)NC2=O)c1F
InChIInChI=1S/C14H13FN2O4/c1-2-7-3-4-8-12(11(7)15)21-14(20)17(8)9-5-6-10(18)16-13(9)19/h3-4,9H,2,5-6H2,1H3,(H,16,18,19)
InChIKeyJJHPKLPZJOYPRJ-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.27
Rot. Bonds2

About 3-(6-ethyl-7-fluoro-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione

3-(6-ethyl-7-fluoro-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione (PubChem CID 176558678) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is 3-(6-ethyl-7-fluoro-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(6-ethyl-7-fluoro-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
PubChem CID176558678
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Name3-(6-ethyl-7-fluoro-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
SMILESCCc1ccc2c(oc(=O)n2C2CCC(=O)NC2=O)c1F
InChIInChI=1S/C14H13FN2O4/c1-2-7-3-4-8-12(11(7)15)21-14(20)17(8)9-5-6-10(18)16-13(9)19/h3-4,9H,2,5-6H2,1H3,(H,16,18,19)
InChIKeyJJHPKLPZJOYPRJ-UHFFFAOYSA-N
XLogP1.27
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(6-ethyl-7-fluoro-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione with MolForge

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Related Compounds

3-[7-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
CID 171781790
3-(7-hydroxy-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 155177543
3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 138695883
3-(6-methylsulfanyl-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 155484473
2-methylbutane;3-(2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 167594496
3-[6-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
CID 156858542
3-(6-amino-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 170777922
(3S)-3-[6-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione;molecular hydrogen
CID 163252926
3-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
CID 176736401
1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]azetidine-3-carbaldehyde
CID 168874674
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate
CID 170978800
3-[5-fluoro-2-oxo-7-[1-(thiiran-2-ylsulfanyl)ethyl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione
CID 170081911

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethyl-7-fluoro-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione?
The IUPAC name of 3-(6-ethyl-7-fluoro-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione (CID 176558678) is 3-(6-ethyl-7-fluoro-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(6-ethyl-7-fluoro-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(6-ethyl-7-fluoro-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione is CCc1ccc2c(oc(=O)n2C2CCC(=O)NC2=O)c1F.
What is the InChIKey of 3-(6-ethyl-7-fluoro-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione?
The InChIKey is JJHPKLPZJOYPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4/c1-2-7-3-4-8-12(11(7)15)21-14(20)17(8)9-5-6-10(18)16-13(9)19/h3-4,9H,2,5-6H2,1H3,(H,16,18,19).
What are the key properties of 3-(6-ethyl-7-fluoro-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione?
3-(6-ethyl-7-fluoro-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione has a molecular weight of 292.27 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethyl-7-fluoro-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione is sourced from PubChem (CID 176558678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).