4-[2-[4-(2-acetyl-5-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]-2-methylpyridazin-3-one

C20H22FN3O5 — CID 66957968

IUPAC4-[2-[4-(2-acetyl-5-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]-2-methylpyridazin-3-one
SMILESCC(=O)c1ccc(F)cc1OC1CCN(C(=O)COc2ccnn(C)c2=O)CC1
InChIInChI=1S/C20H22FN3O5/c1-13(25)16-4-3-14(21)11-18(16)29-15-6-9-24(10-7-15)19(26)12-28-17-5-8-22-23(2)20(17)27/h3-5,8,11,15H,6-7,9-10,12H2,1-2H3
InChIKeyJLLUUDLJUODIJG-UHFFFAOYSA-N
MW403.41 g/mol
LogP1.57
Rot. Bonds6

About 4-[2-[4-(2-acetyl-5-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]-2-methylpyridazin-3-one

4-[2-[4-(2-acetyl-5-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]-2-methylpyridazin-3-one (PubChem CID 66957968) has the molecular formula C20H22FN3O5 and a molecular weight of 403.41 g/mol. Its IUPAC name is 4-[2-[4-(2-acetyl-5-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-[2-[4-(2-acetyl-5-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]-2-methylpyridazin-3-one
PubChem CID66957968
Molecular FormulaC20H22FN3O5
Molecular Weight403.41 g/mol
Exact Mass403.15
IUPAC Name4-[2-[4-(2-acetyl-5-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]-2-methylpyridazin-3-one
SMILESCC(=O)c1ccc(F)cc1OC1CCN(C(=O)COc2ccnn(C)c2=O)CC1
InChIInChI=1S/C20H22FN3O5/c1-13(25)16-4-3-14(21)11-18(16)29-15-6-9-24(10-7-15)19(26)12-28-17-5-8-22-23(2)20(17)27/h3-5,8,11,15H,6-7,9-10,12H2,1-2H3
InChIKeyJLLUUDLJUODIJG-UHFFFAOYSA-N
XLogP1.57
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-acetyl-5-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]-2-methylpyridazin-3-one?
The IUPAC name of 4-[2-[4-(2-acetyl-5-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]-2-methylpyridazin-3-one (CID 66957968) is 4-[2-[4-(2-acetyl-5-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-[2-[4-(2-acetyl-5-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]-2-methylpyridazin-3-one?
The canonical SMILES for 4-[2-[4-(2-acetyl-5-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]-2-methylpyridazin-3-one is CC(=O)c1ccc(F)cc1OC1CCN(C(=O)COc2ccnn(C)c2=O)CC1.
What is the InChIKey of 4-[2-[4-(2-acetyl-5-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]-2-methylpyridazin-3-one?
The InChIKey is JLLUUDLJUODIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O5/c1-13(25)16-4-3-14(21)11-18(16)29-15-6-9-24(10-7-15)19(26)12-28-17-5-8-22-23(2)20(17)27/h3-5,8,11,15H,6-7,9-10,12H2,1-2H3.
What are the key properties of 4-[2-[4-(2-acetyl-5-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]-2-methylpyridazin-3-one?
4-[2-[4-(2-acetyl-5-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]-2-methylpyridazin-3-one has a molecular weight of 403.41 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-acetyl-5-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]-2-methylpyridazin-3-one is sourced from PubChem (CID 66957968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).