2-(3-fluorophenyl)-1-(4-isoquinolin-1-ylpiperazin-1-yl)ethanone

C21H20FN3O — CID 110711471

IUPAC2-(3-fluorophenyl)-1-(4-isoquinolin-1-ylpiperazin-1-yl)ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCN(c2nccc3ccccc23)CC1
InChIInChI=1S/C21H20FN3O/c22-18-6-3-4-16(14-18)15-20(26)24-10-12-25(13-11-24)21-19-7-2-1-5-17(19)8-9-23-21/h1-9,14H,10-13,15H2
InChIKeyBSCBVQFSINZXQT-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.27
Rot. Bonds3

About 2-(3-fluorophenyl)-1-(4-isoquinolin-1-ylpiperazin-1-yl)ethanone

2-(3-fluorophenyl)-1-(4-isoquinolin-1-ylpiperazin-1-yl)ethanone (PubChem CID 110711471) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-(4-isoquinolin-1-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-(4-isoquinolin-1-ylpiperazin-1-yl)ethanone
PubChem CID110711471
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name2-(3-fluorophenyl)-1-(4-isoquinolin-1-ylpiperazin-1-yl)ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCN(c2nccc3ccccc23)CC1
InChIInChI=1S/C21H20FN3O/c22-18-6-3-4-16(14-18)15-20(26)24-10-12-25(13-11-24)21-19-7-2-1-5-17(19)8-9-23-21/h1-9,14H,10-13,15H2
InChIKeyBSCBVQFSINZXQT-UHFFFAOYSA-N
XLogP3.27
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,6-difluorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113081269
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
3-(3-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110670217
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113077388
2-(3-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 26534618
1-[4-[2-(3-fluorophenoxy)acetyl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110818928
1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113075538
1-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 119306834
3-(2-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110666015
2-(3-fluorophenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372637
2-(3-fluoro-4-hydroxyphenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)ethanone
CID 56902186
2-(3-fluorophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 9118318

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-(4-isoquinolin-1-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-(4-isoquinolin-1-ylpiperazin-1-yl)ethanone (CID 110711471) is 2-(3-fluorophenyl)-1-(4-isoquinolin-1-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-(4-isoquinolin-1-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-(4-isoquinolin-1-ylpiperazin-1-yl)ethanone is O=C(Cc1cccc(F)c1)N1CCN(c2nccc3ccccc23)CC1.
What is the InChIKey of 2-(3-fluorophenyl)-1-(4-isoquinolin-1-ylpiperazin-1-yl)ethanone?
The InChIKey is BSCBVQFSINZXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O/c22-18-6-3-4-16(14-18)15-20(26)24-10-12-25(13-11-24)21-19-7-2-1-5-17(19)8-9-23-21/h1-9,14H,10-13,15H2.
What are the key properties of 2-(3-fluorophenyl)-1-(4-isoquinolin-1-ylpiperazin-1-yl)ethanone?
2-(3-fluorophenyl)-1-(4-isoquinolin-1-ylpiperazin-1-yl)ethanone has a molecular weight of 349.41 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-(4-isoquinolin-1-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110711471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).