(2E,4E)-5-fluoro-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-(2-oxoethyl)hepta-2,4-dienamide

C16H23FN2O4 — CID 142368191

IUPAC(2E,4E)-5-fluoro-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-(2-oxoethyl)hepta-2,4-dienamide
SMILESCC/C(F)=C\C=C(/CC=O)C(=O)N(C)C(CCC=O)C(=O)NC
InChIInChI=1S/C16H23FN2O4/c1-4-13(17)8-7-12(9-11-21)16(23)19(3)14(6-5-10-20)15(22)18-2/h7-8,10-11,14H,4-6,9H2,1-3H3,(H,18,22)/b12-7+,13-8+
InChIKeyIQTXRPDQZUYCGD-INOXDZRUSA-N
MW326.37 g/mol
LogP1.32
Rot. Bonds10

About (2E,4E)-5-fluoro-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-(2-oxoethyl)hepta-2,4-dienamide

(2E,4E)-5-fluoro-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-(2-oxoethyl)hepta-2,4-dienamide (PubChem CID 142368191) has the molecular formula C16H23FN2O4 and a molecular weight of 326.37 g/mol. Its IUPAC name is (2E,4E)-5-fluoro-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-(2-oxoethyl)hepta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-fluoro-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-(2-oxoethyl)hepta-2,4-dienamide
PubChem CID142368191
Molecular FormulaC16H23FN2O4
Molecular Weight326.37 g/mol
Exact Mass326.16
IUPAC Name(2E,4E)-5-fluoro-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-(2-oxoethyl)hepta-2,4-dienamide
SMILESCC/C(F)=C\C=C(/CC=O)C(=O)N(C)C(CCC=O)C(=O)NC
InChIInChI=1S/C16H23FN2O4/c1-4-13(17)8-7-12(9-11-21)16(23)19(3)14(6-5-10-20)15(22)18-2/h7-8,10-11,14H,4-6,9H2,1-3H3,(H,18,22)/b12-7+,13-8+
InChIKeyIQTXRPDQZUYCGD-INOXDZRUSA-N
XLogP1.32
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-fluoro-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-(2-oxoethyl)hepta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-fluoro-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-(2-oxoethyl)hepta-2,4-dienamide (CID 142368191) is (2E,4E)-5-fluoro-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-(2-oxoethyl)hepta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-fluoro-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-(2-oxoethyl)hepta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-fluoro-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-(2-oxoethyl)hepta-2,4-dienamide is CC/C(F)=C\C=C(/CC=O)C(=O)N(C)C(CCC=O)C(=O)NC.
What is the InChIKey of (2E,4E)-5-fluoro-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-(2-oxoethyl)hepta-2,4-dienamide?
The InChIKey is IQTXRPDQZUYCGD-INOXDZRUSA-N. The full InChI is InChI=1S/C16H23FN2O4/c1-4-13(17)8-7-12(9-11-21)16(23)19(3)14(6-5-10-20)15(22)18-2/h7-8,10-11,14H,4-6,9H2,1-3H3,(H,18,22)/b12-7+,13-8+.
What are the key properties of (2E,4E)-5-fluoro-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-(2-oxoethyl)hepta-2,4-dienamide?
(2E,4E)-5-fluoro-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-(2-oxoethyl)hepta-2,4-dienamide has a molecular weight of 326.37 g/mol, XLogP of 1.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-fluoro-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-(2-oxoethyl)hepta-2,4-dienamide is sourced from PubChem (CID 142368191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).