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

C15H23FN4O — CID 68975195

IUPAC(E)-3-(dimethylamino)-2-fluoro-1-[2-methyl-3-(1-methylpiperidin-4-yl)imidazol-4-yl]prop-2-en-1-one
SMILESCc1ncc(C(=O)/C(F)=C\N(C)C)n1C1CCN(C)CC1
InChIInChI=1S/C15H23FN4O/c1-11-17-9-14(15(21)13(16)10-18(2)3)20(11)12-5-7-19(4)8-6-12/h9-10,12H,5-8H2,1-4H3/b13-10+
InChIKeyLFLAZGCGWSWFAY-JLHYYAGUSA-N
MW294.37 g/mol
LogP2.01
Rot. Bonds4

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

(E)-3-(dimethylamino)-2-fluoro-1-[2-methyl-3-(1-methylpiperidin-4-yl)imidazol-4-yl]prop-2-en-1-one (PubChem CID 68975195) has the molecular formula C15H23FN4O and a molecular weight of 294.37 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-fluoro-1-[2-methyl-3-(1-methylpiperidin-4-yl)imidazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-fluoro-1-[2-methyl-3-(1-methylpiperidin-4-yl)imidazol-4-yl]prop-2-en-1-one
PubChem CID68975195
Molecular FormulaC15H23FN4O
Molecular Weight294.37 g/mol
Exact Mass294.19
IUPAC Name(E)-3-(dimethylamino)-2-fluoro-1-[2-methyl-3-(1-methylpiperidin-4-yl)imidazol-4-yl]prop-2-en-1-one
SMILESCc1ncc(C(=O)/C(F)=C\N(C)C)n1C1CCN(C)CC1
InChIInChI=1S/C15H23FN4O/c1-11-17-9-14(15(21)13(16)10-18(2)3)20(11)12-5-7-19(4)8-6-12/h9-10,12H,5-8H2,1-4H3/b13-10+
InChIKeyLFLAZGCGWSWFAY-JLHYYAGUSA-N
XLogP2.01
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.01
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 (E)-3-(dimethylamino)-2-fluoro-1-[2-methyl-3-(1-methylpiperidin-4-yl)imidazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-2-fluoro-1-[2-methyl-3-(1-methylpiperidin-4-yl)imidazol-4-yl]prop-2-en-1-one (CID 68975195) is (E)-3-(dimethylamino)-2-fluoro-1-[2-methyl-3-(1-methylpiperidin-4-yl)imidazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-2-fluoro-1-[2-methyl-3-(1-methylpiperidin-4-yl)imidazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-2-fluoro-1-[2-methyl-3-(1-methylpiperidin-4-yl)imidazol-4-yl]prop-2-en-1-one is Cc1ncc(C(=O)/C(F)=C\N(C)C)n1C1CCN(C)CC1.
What is the InChIKey of (E)-3-(dimethylamino)-2-fluoro-1-[2-methyl-3-(1-methylpiperidin-4-yl)imidazol-4-yl]prop-2-en-1-one?
The InChIKey is LFLAZGCGWSWFAY-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H23FN4O/c1-11-17-9-14(15(21)13(16)10-18(2)3)20(11)12-5-7-19(4)8-6-12/h9-10,12H,5-8H2,1-4H3/b13-10+.
What are the key properties of (E)-3-(dimethylamino)-2-fluoro-1-[2-methyl-3-(1-methylpiperidin-4-yl)imidazol-4-yl]prop-2-en-1-one?
(E)-3-(dimethylamino)-2-fluoro-1-[2-methyl-3-(1-methylpiperidin-4-yl)imidazol-4-yl]prop-2-en-1-one has a molecular weight of 294.37 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-fluoro-1-[2-methyl-3-(1-methylpiperidin-4-yl)imidazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 68975195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).