5-[[2-(azepan-1-ylmethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C20H24FNO4 — CID 168597928

IUPAC5-[[2-(azepan-1-ylmethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(F)cc2CN2CCCCCC2)C(=O)O1
InChIInChI=1S/C20H24FNO4/c1-20(2)25-18(23)17(19(24)26-20)12-14-7-8-16(21)11-15(14)13-22-9-5-3-4-6-10-22/h7-8,11-12H,3-6,9-10,13H2,1-2H3
InChIKeyWCPLNWIVNCNBQP-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.42
Rot. Bonds3

About 5-[[2-(azepan-1-ylmethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[2-(azepan-1-ylmethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168597928) has the molecular formula C20H24FNO4 and a molecular weight of 361.41 g/mol. Its IUPAC name is 5-[[2-(azepan-1-ylmethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2-(azepan-1-ylmethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168597928
Molecular FormulaC20H24FNO4
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Name5-[[2-(azepan-1-ylmethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(F)cc2CN2CCCCCC2)C(=O)O1
InChIInChI=1S/C20H24FNO4/c1-20(2)25-18(23)17(19(24)26-20)12-14-7-8-16(21)11-15(14)13-22-9-5-3-4-6-10-22/h7-8,11-12H,3-6,9-10,13H2,1-2H3
InChIKeyWCPLNWIVNCNBQP-UHFFFAOYSA-N
XLogP3.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2,2-dimethyl-5-[[2-(2-piperidin-1-ylethoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168599807
5-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597915
2,2-dimethyl-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168599810
5-[[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598045
[4-fluoro-2-(piperidin-1-ylmethyl)phenyl]methanamine
CID 64768327
1-[(2-bromo-5-fluorophenyl)methyl]piperidine
CID 137320857
1-[(2-bromo-5-fluorophenyl)methyl]azepane
CID 146004203
[2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid
CID 54970471
3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
CID 76909181
1-[(2-bromo-4-fluorophenyl)methyl]azepane
CID 60711853
[5-fluoro-2-(pyrrolidin-1-ylmethyl)phenyl]methanamine
CID 63288576
2-[2-[[4-fluoro-2-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620438

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(azepan-1-ylmethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2-(azepan-1-ylmethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168597928) is 5-[[2-(azepan-1-ylmethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2-(azepan-1-ylmethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2-(azepan-1-ylmethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc(F)cc2CN2CCCCCC2)C(=O)O1.
What is the InChIKey of 5-[[2-(azepan-1-ylmethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is WCPLNWIVNCNBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO4/c1-20(2)25-18(23)17(19(24)26-20)12-14-7-8-16(21)11-15(14)13-22-9-5-3-4-6-10-22/h7-8,11-12H,3-6,9-10,13H2,1-2H3.
What are the key properties of 5-[[2-(azepan-1-ylmethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2-(azepan-1-ylmethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 361.41 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(azepan-1-ylmethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168597928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).