3-(3-fluorophenyl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-methylpropan-1-one

C23H24FN3O — CID 126766788

IUPAC3-(3-fluorophenyl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-methylpropan-1-one
SMILESCC(Cc1cccc(F)c1)C(=O)N1CCN(c2cncc3ccccc23)CC1
InChIInChI=1S/C23H24FN3O/c1-17(13-18-5-4-7-20(24)14-18)23(28)27-11-9-26(10-12-27)22-16-25-15-19-6-2-3-8-21(19)22/h2-8,14-17H,9-13H2,1H3
InChIKeySSHQDFBHTUSYPP-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.90
Rot. Bonds4

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

3-(3-fluorophenyl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-methylpropan-1-one (PubChem CID 126766788) has the molecular formula C23H24FN3O and a molecular weight of 377.46 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-methylpropan-1-one
PubChem CID126766788
Molecular FormulaC23H24FN3O
Molecular Weight377.46 g/mol
Exact Mass377.19
IUPAC Name3-(3-fluorophenyl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-methylpropan-1-one
SMILESCC(Cc1cccc(F)c1)C(=O)N1CCN(c2cncc3ccccc23)CC1
InChIInChI=1S/C23H24FN3O/c1-17(13-18-5-4-7-20(24)14-18)23(28)27-11-9-26(10-12-27)22-16-25-15-19-6-2-3-8-21(19)22/h2-8,14-17H,9-13H2,1H3
InChIKeySSHQDFBHTUSYPP-UHFFFAOYSA-N
XLogP3.90
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(3-fluorophenyl)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2-methylpropan-1-one
CID 95607196
(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
CID 95151195
(2R)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 95250771
(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 95250770
3-(3-fluorophenyl)-2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 48861491
3-(4-fluorophenyl)-2-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 48846750
N-[2-(4-isoquinolin-4-ylpiperazin-1-yl)-2-oxoethyl]thiophene-2-carboxamide
CID 126780252
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-isoquinolin-4-yl-2-methylpropanoate
CID 166201596
1-(2,3-dimethylpiperazin-1-yl)-3-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride
CID 120571034
2-(1H-indol-3-yl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)ethanone
CID 99791369
2-(3-fluorophenyl)-1-(4-isoquinolin-1-ylpiperazin-1-yl)ethanone
CID 110711471
4-[(3-fluorophenyl)methyl]isoquinoline
CID 15082834

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-methylpropan-1-one?
The IUPAC name of 3-(3-fluorophenyl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-methylpropan-1-one (CID 126766788) is 3-(3-fluorophenyl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-methylpropan-1-one is CC(Cc1cccc(F)c1)C(=O)N1CCN(c2cncc3ccccc23)CC1.
What is the InChIKey of 3-(3-fluorophenyl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-methylpropan-1-one?
The InChIKey is SSHQDFBHTUSYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O/c1-17(13-18-5-4-7-20(24)14-18)23(28)27-11-9-26(10-12-27)22-16-25-15-19-6-2-3-8-21(19)22/h2-8,14-17H,9-13H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-methylpropan-1-one?
3-(3-fluorophenyl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-methylpropan-1-one has a molecular weight of 377.46 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 126766788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).