2-[4-[2-(2-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione

C22H20FN3O4 — CID 110657054

IUPAC2-[4-[2-(2-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESO=C1NCCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)C1c1ccccc1F
InChIInChI=1S/C22H20FN3O4/c23-17-9-4-3-8-16(17)19-20(28)24-11-13-25(19)18(27)10-5-12-26-21(29)14-6-1-2-7-15(14)22(26)30/h1-4,6-9,19H,5,10-13H2,(H,24,28)
InChIKeySYSOFOFLFBSDKX-UHFFFAOYSA-N
MW409.42 g/mol
LogP1.90
Rot. Bonds5

About 2-[4-[2-(2-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione

2-[4-[2-(2-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (PubChem CID 110657054) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-[4-[2-(2-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[2-(2-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
PubChem CID110657054
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC Name2-[4-[2-(2-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESO=C1NCCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)C1c1ccccc1F
InChIInChI=1S/C22H20FN3O4/c23-17-9-4-3-8-16(17)19-20(28)24-11-13-25(19)18(27)10-5-12-26-21(29)14-6-1-2-7-15(14)22(26)30/h1-4,6-9,19H,5,10-13H2,(H,24,28)
InChIKeySYSOFOFLFBSDKX-UHFFFAOYSA-N
XLogP1.90
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-chlorophenyl)acetyl]-3-(2-fluorophenyl)piperazin-2-one
CID 110657002
4-[2-(3,4-dimethoxyphenyl)acetyl]-3-(2-fluorophenyl)piperazin-2-one
CID 110657027
4-(cyclobutanecarbonyl)-3-(2-fluorophenyl)piperazin-2-one
CID 110657064
3-(2-fluorophenyl)-4-(2-oxopropyl)piperazin-2-one
CID 146108844
2-(3-fluorophenyl)-N-[2-[2-(2-fluorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]acetamide
CID 166209794
4-butanoyl-3-(2-chlorophenyl)piperazin-2-one
CID 110657325
3-(2-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]piperazin-2-one
CID 110657056
4-[2-(2-fluorophenyl)acetyl]-3-phenylpiperazin-2-one
CID 110728495
2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 18074489
1-[2-(2-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one
CID 167942672
3-(2-chlorophenyl)-4-[3-(3-methylimidazol-4-yl)propanoyl]piperazin-2-one
CID 126797541
3-(2-methylphenyl)-4-propanoylpiperazin-2-one
CID 110657143

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[2-(2-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (CID 110657054) is 2-[4-[2-(2-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[2-(2-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[2-(2-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is O=C1NCCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)C1c1ccccc1F.
What is the InChIKey of 2-[4-[2-(2-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is SYSOFOFLFBSDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4/c23-17-9-4-3-8-16(17)19-20(28)24-11-13-25(19)18(27)10-5-12-26-21(29)14-6-1-2-7-15(14)22(26)30/h1-4,6-9,19H,5,10-13H2,(H,24,28).
What are the key properties of 2-[4-[2-(2-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
2-[4-[2-(2-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 409.42 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 110657054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).