3-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-2-fluorobenzonitrile

C15H16FN3O2 — CID 107115073

IUPAC3-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
SMILESCC(C)N1CCN(Cc2cccc(C#N)c2F)C(=O)C1=O
InChIInChI=1S/C15H16FN3O2/c1-10(2)19-7-6-18(14(20)15(19)21)9-12-5-3-4-11(8-17)13(12)16/h3-5,10H,6-7,9H2,1-2H3
InChIKeyUDBCRWKKBCHLQQ-UHFFFAOYSA-N
MW289.31 g/mol
LogP1.28
Rot. Bonds3

About 3-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-2-fluorobenzonitrile

3-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-2-fluorobenzonitrile (PubChem CID 107115073) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is 3-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
PubChem CID107115073
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name3-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
SMILESCC(C)N1CCN(Cc2cccc(C#N)c2F)C(=O)C1=O
InChIInChI=1S/C15H16FN3O2/c1-10(2)19-7-6-18(14(20)15(19)21)9-12-5-3-4-11(8-17)13(12)16/h3-5,10H,6-7,9H2,1-2H3
InChIKeyUDBCRWKKBCHLQQ-UHFFFAOYSA-N
XLogP1.28
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-3-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile
CID 103912442
2-fluoro-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzonitrile
CID 103886041
3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-2-fluorobenzonitrile
CID 107115077
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 103912370
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
CID 107114325
2-fluoro-3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzonitrile
CID 107115055
2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107902993
2-fluoro-3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 103912262
3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107119968
2-fluoro-3-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
CID 107114790
3-[[(2,2-dimethylcyclopropyl)amino]methyl]-2-fluorobenzonitrile
CID 107114531
2-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 113350292

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-2-fluorobenzonitrile (CID 107115073) is 3-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-2-fluorobenzonitrile is CC(C)N1CCN(Cc2cccc(C#N)c2F)C(=O)C1=O.
What is the InChIKey of 3-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-2-fluorobenzonitrile?
The InChIKey is UDBCRWKKBCHLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-10(2)19-7-6-18(14(20)15(19)21)9-12-5-3-4-11(8-17)13(12)16/h3-5,10H,6-7,9H2,1-2H3.
What are the key properties of 3-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-2-fluorobenzonitrile?
3-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-2-fluorobenzonitrile has a molecular weight of 289.31 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107115073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).