4-[ethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one

C11H12FN3O2 — CID 123706727

IUPAC4-[ethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one
SMILESCCN(Cc1ccc(F)nc1)c1coc(=O)[nH]1
InChIInChI=1S/C11H12FN3O2/c1-2-15(10-7-17-11(16)14-10)6-8-3-4-9(12)13-5-8/h3-5,7H,2,6H2,1H3,(H,14,16)
InChIKeyWYKMXWKNPAUXEP-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.53
Rot. Bonds4

About 4-[ethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one

4-[ethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one (PubChem CID 123706727) has the molecular formula C11H12FN3O2 and a molecular weight of 237.23 g/mol. Its IUPAC name is 4-[ethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one.

Molecular Properties

Compound Name4-[ethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one
PubChem CID123706727
Molecular FormulaC11H12FN3O2
Molecular Weight237.23 g/mol
Exact Mass237.09
IUPAC Name4-[ethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one
SMILESCCN(Cc1ccc(F)nc1)c1coc(=O)[nH]1
InChIInChI=1S/C11H12FN3O2/c1-2-15(10-7-17-11(16)14-10)6-8-3-4-9(12)13-5-8/h3-5,7H,2,6H2,1H3,(H,14,16)
InChIKeyWYKMXWKNPAUXEP-UHFFFAOYSA-N
XLogP1.53
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one?
The IUPAC name of 4-[ethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one (CID 123706727) is 4-[ethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one.
What is the SMILES notation for 4-[ethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one?
The canonical SMILES for 4-[ethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one is CCN(Cc1ccc(F)nc1)c1coc(=O)[nH]1.
What is the InChIKey of 4-[ethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one?
The InChIKey is WYKMXWKNPAUXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2/c1-2-15(10-7-17-11(16)14-10)6-8-3-4-9(12)13-5-8/h3-5,7H,2,6H2,1H3,(H,14,16).
What are the key properties of 4-[ethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one?
4-[ethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one has a molecular weight of 237.23 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one is sourced from PubChem (CID 123706727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).