2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one

C22H22FN3O2 — CID 5058983

IUPAC2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one
SMILESCc1cc2ccccc2c(=O)n1CC(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H22FN3O2/c1-16-14-17-6-2-3-7-18(17)22(28)26(16)15-21(27)25-12-10-24(11-13-25)20-9-5-4-8-19(20)23/h2-9,14H,10-13,15H2,1H3
InChIKeyJLXYRNYMFYNSNN-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.80
Rot. Bonds3

About 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one

2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one (PubChem CID 5058983) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one
PubChem CID5058983
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one
SMILESCc1cc2ccccc2c(=O)n1CC(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H22FN3O2/c1-16-14-17-6-2-3-7-18(17)22(28)26(16)15-21(27)25-12-10-24(11-13-25)20-9-5-4-8-19(20)23/h2-9,14H,10-13,15H2,1H3
InChIKeyJLXYRNYMFYNSNN-UHFFFAOYSA-N
XLogP2.80
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one
CID 5015961
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 20969017
3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 27006126
2-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995427
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 1439137
1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylpyrimidin-2-one
CID 132971329
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide
CID 3236169
4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 46295968
3-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4,5-dimethyl-1H-imidazol-2-one
CID 84578028
5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 17447658
3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione
CID 55342804
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one
CID 51046856

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one?
The IUPAC name of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one (CID 5058983) is 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one.
What is the SMILES notation for 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one?
The canonical SMILES for 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one is Cc1cc2ccccc2c(=O)n1CC(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one?
The InChIKey is JLXYRNYMFYNSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-16-14-17-6-2-3-7-18(17)22(28)26(16)15-21(27)25-12-10-24(11-13-25)20-9-5-4-8-19(20)23/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one?
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one has a molecular weight of 379.44 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one is sourced from PubChem (CID 5058983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).