4-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-1-methylpiperazin-2-one

C15H18FN3O — CID 64695787

IUPAC4-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-1-methylpiperazin-2-one
SMILESCN1CCN(Cc2ccc(F)cc2C#CCN)CC1=O
InChIInChI=1S/C15H18FN3O/c1-18-7-8-19(11-15(18)20)10-13-4-5-14(16)9-12(13)3-2-6-17/h4-5,9H,6-8,10-11,17H2,1H3
InChIKeyGORFBFMWSZCHCE-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.41
Rot. Bonds2

About 4-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-1-methylpiperazin-2-one

4-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-1-methylpiperazin-2-one (PubChem CID 64695787) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-1-methylpiperazin-2-one
PubChem CID64695787
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name4-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-1-methylpiperazin-2-one
SMILESCN1CCN(Cc2ccc(F)cc2C#CCN)CC1=O
InChIInChI=1S/C15H18FN3O/c1-18-7-8-19(11-15(18)20)10-13-4-5-14(16)9-12(13)3-2-6-17/h4-5,9H,6-8,10-11,17H2,1H3
InChIKeyGORFBFMWSZCHCE-UHFFFAOYSA-N
XLogP0.41
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-1-methylpiperazin-2-one (CID 64695787) is 4-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-1-methylpiperazin-2-one is CN1CCN(Cc2ccc(F)cc2C#CCN)CC1=O.
What is the InChIKey of 4-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-1-methylpiperazin-2-one?
The InChIKey is GORFBFMWSZCHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O/c1-18-7-8-19(11-15(18)20)10-13-4-5-14(16)9-12(13)3-2-6-17/h4-5,9H,6-8,10-11,17H2,1H3.
What are the key properties of 4-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-1-methylpiperazin-2-one?
4-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-1-methylpiperazin-2-one has a molecular weight of 275.33 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 64695787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).