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

C12H12FN3O2 — CID 91358125

IUPAC4-[cyclopropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one
SMILESO=c1[nH]c(N(Cc2ccc(F)nc2)C2CC2)co1
InChIInChI=1S/C12H12FN3O2/c13-10-4-1-8(5-14-10)6-16(9-2-3-9)11-7-18-12(17)15-11/h1,4-5,7,9H,2-3,6H2,(H,15,17)
InChIKeyHGXAAXUACSOAPB-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.67
Rot. Bonds4

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

4-[cyclopropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one (PubChem CID 91358125) has the molecular formula C12H12FN3O2 and a molecular weight of 249.24 g/mol. Its IUPAC name is 4-[cyclopropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one.

Molecular Properties

Compound Name4-[cyclopropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one
PubChem CID91358125
Molecular FormulaC12H12FN3O2
Molecular Weight249.24 g/mol
Exact Mass249.09
IUPAC Name4-[cyclopropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one
SMILESO=c1[nH]c(N(Cc2ccc(F)nc2)C2CC2)co1
InChIInChI=1S/C12H12FN3O2/c13-10-4-1-8(5-14-10)6-16(9-2-3-9)11-7-18-12(17)15-11/h1,4-5,7,9H,2-3,6H2,(H,15,17)
InChIKeyHGXAAXUACSOAPB-UHFFFAOYSA-N
XLogP1.67
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.67
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-[cyclopropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one?
The IUPAC name of 4-[cyclopropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one (CID 91358125) is 4-[cyclopropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one.
What is the SMILES notation for 4-[cyclopropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one?
The canonical SMILES for 4-[cyclopropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one is O=c1[nH]c(N(Cc2ccc(F)nc2)C2CC2)co1.
What is the InChIKey of 4-[cyclopropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one?
The InChIKey is HGXAAXUACSOAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c13-10-4-1-8(5-14-10)6-16(9-2-3-9)11-7-18-12(17)15-11/h1,4-5,7,9H,2-3,6H2,(H,15,17).
What are the key properties of 4-[cyclopropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one?
4-[cyclopropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one has a molecular weight of 249.24 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one is sourced from PubChem (CID 91358125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).