1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]azocan-2-one

C21H28FN3O3 — CID 55740858

IUPAC1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]azocan-2-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)CN3CCCCCCC3=O)CC2)c(F)c1
InChIInChI=1S/C21H28FN3O3/c1-16(26)17-7-8-19(18(22)14-17)23-10-12-24(13-11-23)21(28)15-25-9-5-3-2-4-6-20(25)27/h7-8,14H,2-6,9-13,15H2,1H3
InChIKeyHDNCMDAHCXJUIB-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.47
Rot. Bonds4

About 1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]azocan-2-one

1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]azocan-2-one (PubChem CID 55740858) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is 1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]azocan-2-one.

Molecular Properties

Compound Name1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]azocan-2-one
PubChem CID55740858
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Name1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]azocan-2-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)CN3CCCCCCC3=O)CC2)c(F)c1
InChIInChI=1S/C21H28FN3O3/c1-16(26)17-7-8-19(18(22)14-17)23-10-12-24(13-11-23)21(28)15-25-9-5-3-2-4-6-20(25)27/h7-8,14H,2-6,9-13,15H2,1H3
InChIKeyHDNCMDAHCXJUIB-UHFFFAOYSA-N
XLogP2.47
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119914016
1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120549169
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-anilinoethanone;dihydrochloride
CID 119836972
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 18120082
2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 24668590
1-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 14615409
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 55465431
3-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-one
CID 51115730
1-[4-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride
CID 119836968
4-(4-acetyl-2-fluorophenyl)-N-prop-2-ynylpiperazine-1-carboxamide
CID 17445710
3'-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 46635294
4-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 41388584

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]azocan-2-one?
The IUPAC name of 1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]azocan-2-one (CID 55740858) is 1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]azocan-2-one.
What is the SMILES notation for 1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]azocan-2-one?
The canonical SMILES for 1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]azocan-2-one is CC(=O)c1ccc(N2CCN(C(=O)CN3CCCCCCC3=O)CC2)c(F)c1.
What is the InChIKey of 1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]azocan-2-one?
The InChIKey is HDNCMDAHCXJUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-16(26)17-7-8-19(18(22)14-17)23-10-12-24(13-11-23)21(28)15-25-9-5-3-2-4-6-20(25)27/h7-8,14H,2-6,9-13,15H2,1H3.
What are the key properties of 1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]azocan-2-one?
1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]azocan-2-one has a molecular weight of 389.47 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]azocan-2-one is sourced from PubChem (CID 55740858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).