3-[5-fluoro-6-(3-oxoazetidin-1-yl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione

C15H12FN3O4 — CID 170005389

IUPAC3-[5-fluoro-6-(3-oxoazetidin-1-yl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione
SMILESO=C1CN(c2cc3onc(C4CCC(=O)NC4=O)c3cc2F)C1
InChIInChI=1S/C15H12FN3O4/c16-10-3-9-12(4-11(10)19-5-7(20)6-19)23-18-14(9)8-1-2-13(21)17-15(8)22/h3-4,8H,1-2,5-6H2,(H,17,21,22)
InChIKeyOKKPCQWOCRJYPS-UHFFFAOYSA-N
MW317.28 g/mol
LogP0.88
Rot. Bonds2

About 3-[5-fluoro-6-(3-oxoazetidin-1-yl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione

3-[5-fluoro-6-(3-oxoazetidin-1-yl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 170005389) has the molecular formula C15H12FN3O4 and a molecular weight of 317.28 g/mol. Its IUPAC name is 3-[5-fluoro-6-(3-oxoazetidin-1-yl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-6-(3-oxoazetidin-1-yl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione
PubChem CID170005389
Molecular FormulaC15H12FN3O4
Molecular Weight317.28 g/mol
Exact Mass317.08
IUPAC Name3-[5-fluoro-6-(3-oxoazetidin-1-yl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione
SMILESO=C1CN(c2cc3onc(C4CCC(=O)NC4=O)c3cc2F)C1
InChIInChI=1S/C15H12FN3O4/c16-10-3-9-12(4-11(10)19-5-7(20)6-19)23-18-14(9)8-1-2-13(21)17-15(8)22/h3-4,8H,1-2,5-6H2,(H,17,21,22)
InChIKeyOKKPCQWOCRJYPS-UHFFFAOYSA-N
XLogP0.88
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[5-fluoro-6-(3-oxoazetidin-1-yl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-benzo[f][1,2]benzoxazol-3-ylpiperidine-2,6-dione;carbanide;tungsten
CID 165014672
3-[6-(aminomethyl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione;hydrochloride
CID 170903448
1-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidine-4-carbaldehyde
CID 177144627
3-(6-piperazin-1-ylbenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione
CID 167237945
(3S)-3-(7-bromobenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione
CID 163969965
3-(6H-pyrazolo[4,5-e][1,2]benzoxazol-1-yl)piperidine-2,6-dione
CID 164736995
3-[6-[(3R)-3-(hydroxymethyl)cyclopentyl]-1,2-benzoxazol-3-yl]piperidine-2,6-dione
CID 176741724
1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde
CID 166648979
(3R)-3-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166649093
3-(6-ethynyl-5-fluoro-1-methylindazol-3-yl)piperidine-2,6-dione
CID 176508925
N-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1,2]benzoxazol-7-yl]acetamide
CID 166649115
(3R)-3-furo[2,3-e][1,2]benzoxazol-8-ylpiperidine-2,6-dione
CID 164736981

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-6-(3-oxoazetidin-1-yl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-6-(3-oxoazetidin-1-yl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione (CID 170005389) is 3-[5-fluoro-6-(3-oxoazetidin-1-yl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-6-(3-oxoazetidin-1-yl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-6-(3-oxoazetidin-1-yl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione is O=C1CN(c2cc3onc(C4CCC(=O)NC4=O)c3cc2F)C1.
What is the InChIKey of 3-[5-fluoro-6-(3-oxoazetidin-1-yl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione?
The InChIKey is OKKPCQWOCRJYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O4/c16-10-3-9-12(4-11(10)19-5-7(20)6-19)23-18-14(9)8-1-2-13(21)17-15(8)22/h3-4,8H,1-2,5-6H2,(H,17,21,22).
What are the key properties of 3-[5-fluoro-6-(3-oxoazetidin-1-yl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione?
3-[5-fluoro-6-(3-oxoazetidin-1-yl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 317.28 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-6-(3-oxoazetidin-1-yl)-1,2-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170005389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).