3-(dimethylamino)-2-fluoro-1-[3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one

C13H18FN3O2 — CID 68974190

IUPAC3-(dimethylamino)-2-fluoro-1-[3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one
SMILESCN(C)C=C(F)C(=O)c1cncn1C1CCOCC1
InChIInChI=1S/C13H18FN3O2/c1-16(2)8-11(14)13(18)12-7-15-9-17(12)10-3-5-19-6-4-10/h7-10H,3-6H2,1-2H3
InChIKeyNFIPXEXAQSXZKB-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.79
Rot. Bonds4

About 3-(dimethylamino)-2-fluoro-1-[3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one

3-(dimethylamino)-2-fluoro-1-[3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one (PubChem CID 68974190) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-(dimethylamino)-2-fluoro-1-[3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-2-fluoro-1-[3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one
PubChem CID68974190
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name3-(dimethylamino)-2-fluoro-1-[3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one
SMILESCN(C)C=C(F)C(=O)c1cncn1C1CCOCC1
InChIInChI=1S/C13H18FN3O2/c1-16(2)8-11(14)13(18)12-7-15-9-17(12)10-3-5-19-6-4-10/h7-10H,3-6H2,1-2H3
InChIKeyNFIPXEXAQSXZKB-UHFFFAOYSA-N
XLogP1.79
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-fluoro-1-[3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-2-fluoro-1-[3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one (CID 68974190) is 3-(dimethylamino)-2-fluoro-1-[3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-2-fluoro-1-[3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-2-fluoro-1-[3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one is CN(C)C=C(F)C(=O)c1cncn1C1CCOCC1.
What is the InChIKey of 3-(dimethylamino)-2-fluoro-1-[3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one?
The InChIKey is NFIPXEXAQSXZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-16(2)8-11(14)13(18)12-7-15-9-17(12)10-3-5-19-6-4-10/h7-10H,3-6H2,1-2H3.
What are the key properties of 3-(dimethylamino)-2-fluoro-1-[3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one?
3-(dimethylamino)-2-fluoro-1-[3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one has a molecular weight of 267.30 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-fluoro-1-[3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 68974190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).