[1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorophenyl]piperidin-4-yl]methyl acetate

C18H22FN3O4 — CID 166492359

IUPAC[1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorophenyl]piperidin-4-yl]methyl acetate
SMILESCC(=O)OCC1CCN(c2cc(F)ccc2N2CCC(=O)NC2=O)CC1
InChIInChI=1S/C18H22FN3O4/c1-12(23)26-11-13-4-7-21(8-5-13)16-10-14(19)2-3-15(16)22-9-6-17(24)20-18(22)25/h2-3,10,13H,4-9,11H2,1H3,(H,20,24,25)
InChIKeyJMHUSBZHBYMLDH-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.05
Rot. Bonds4

About [1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorophenyl]piperidin-4-yl]methyl acetate

[1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorophenyl]piperidin-4-yl]methyl acetate (PubChem CID 166492359) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is [1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorophenyl]piperidin-4-yl]methyl acetate.

Molecular Properties

Compound Name[1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorophenyl]piperidin-4-yl]methyl acetate
PubChem CID166492359
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name[1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorophenyl]piperidin-4-yl]methyl acetate
SMILESCC(=O)OCC1CCN(c2cc(F)ccc2N2CCC(=O)NC2=O)CC1
InChIInChI=1S/C18H22FN3O4/c1-12(23)26-11-13-4-7-21(8-5-13)16-10-14(19)2-3-15(16)22-9-6-17(24)20-18(22)25/h2-3,10,13H,4-9,11H2,1H3,(H,20,24,25)
InChIKeyJMHUSBZHBYMLDH-UHFFFAOYSA-N
XLogP2.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorophenyl]piperidin-4-yl]methyl acetate?
The IUPAC name of [1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorophenyl]piperidin-4-yl]methyl acetate (CID 166492359) is [1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorophenyl]piperidin-4-yl]methyl acetate.
What is the SMILES notation for [1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorophenyl]piperidin-4-yl]methyl acetate?
The canonical SMILES for [1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorophenyl]piperidin-4-yl]methyl acetate is CC(=O)OCC1CCN(c2cc(F)ccc2N2CCC(=O)NC2=O)CC1.
What is the InChIKey of [1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorophenyl]piperidin-4-yl]methyl acetate?
The InChIKey is JMHUSBZHBYMLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4/c1-12(23)26-11-13-4-7-21(8-5-13)16-10-14(19)2-3-15(16)22-9-6-17(24)20-18(22)25/h2-3,10,13H,4-9,11H2,1H3,(H,20,24,25).
What are the key properties of [1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorophenyl]piperidin-4-yl]methyl acetate?
[1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorophenyl]piperidin-4-yl]methyl acetate has a molecular weight of 363.39 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluorophenyl]piperidin-4-yl]methyl acetate is sourced from PubChem (CID 166492359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).