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

C18H22FN3O4 — CID 166947945

IUPAC[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl acetate
SMILESCC(=O)OCC1CCN(c2ccc(N3CCC(=O)NC3=O)cc2F)CC1
InChIInChI=1S/C18H22FN3O4/c1-12(23)26-11-13-4-7-21(8-5-13)16-3-2-14(10-15(16)19)22-9-6-17(24)20-18(22)25/h2-3,10,13H,4-9,11H2,1H3,(H,20,24,25)
InChIKeyJEFXKKCUFLARFL-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.05
Rot. Bonds4

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

[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl acetate (PubChem CID 166947945) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl acetate.

Molecular Properties

Compound Name[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl acetate
PubChem CID166947945
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl acetate
SMILESCC(=O)OCC1CCN(c2ccc(N3CCC(=O)NC3=O)cc2F)CC1
InChIInChI=1S/C18H22FN3O4/c1-12(23)26-11-13-4-7-21(8-5-13)16-3-2-14(10-15(16)19)22-9-6-17(24)20-18(22)25/h2-3,10,13H,4-9,11H2,1H3,(H,20,24,25)
InChIKeyJEFXKKCUFLARFL-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl acetate?
The IUPAC name of [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl acetate (CID 166947945) is [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl acetate.
What is the SMILES notation for [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl acetate?
The canonical SMILES for [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl acetate is CC(=O)OCC1CCN(c2ccc(N3CCC(=O)NC3=O)cc2F)CC1.
What is the InChIKey of [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl acetate?
The InChIKey is JEFXKKCUFLARFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4/c1-12(23)26-11-13-4-7-21(8-5-13)16-3-2-14(10-15(16)19)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-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl acetate?
[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-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-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl acetate is sourced from PubChem (CID 166947945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).