5-[[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C18H22FN3O4 — CID 168539851

IUPAC5-[[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCN1CCN(c2cccc(F)c2NC=C2C(=O)OC(C)(C)OC2=O)CC1
InChIInChI=1S/C18H22FN3O4/c1-18(2)25-16(23)12(17(24)26-18)11-20-15-13(19)5-4-6-14(15)22-9-7-21(3)8-10-22/h4-6,11,20H,7-10H2,1-3H3
InChIKeyBRVIFLDOMKXVDE-UHFFFAOYSA-N
MW363.39 g/mol
LogP1.71
Rot. Bonds3

About 5-[[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168539851) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is 5-[[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168539851
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name5-[[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCN1CCN(c2cccc(F)c2NC=C2C(=O)OC(C)(C)OC2=O)CC1
InChIInChI=1S/C18H22FN3O4/c1-18(2)25-16(23)12(17(24)26-18)11-20-15-13(19)5-4-6-14(15)22-9-7-21(3)8-10-22/h4-6,11,20H,7-10H2,1-3H3
InChIKeyBRVIFLDOMKXVDE-UHFFFAOYSA-N
XLogP1.71
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168539851) is 5-[[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CN1CCN(c2cccc(F)c2NC=C2C(=O)OC(C)(C)OC2=O)CC1.
What is the InChIKey of 5-[[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is BRVIFLDOMKXVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4/c1-18(2)25-16(23)12(17(24)26-18)11-20-15-13(19)5-4-6-14(15)22-9-7-21(3)8-10-22/h4-6,11,20H,7-10H2,1-3H3.
What are the key properties of 5-[[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 363.39 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).