1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-methylpiperazine-2,3-dione

C15H16FN3O2 — CID 79697633

IUPAC1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(Cc2cc(F)cc(C#CCN)c2)C(=O)C1=O
InChIInChI=1S/C15H16FN3O2/c1-18-5-6-19(15(21)14(18)20)10-12-7-11(3-2-4-17)8-13(16)9-12/h7-9H,4-6,10,17H2,1H3
InChIKeyBHESGFVKVOIRGR-UHFFFAOYSA-N
MW289.31 g/mol
LogP-0.06
Rot. Bonds2

About 1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-methylpiperazine-2,3-dione

1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-methylpiperazine-2,3-dione (PubChem CID 79697633) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is 1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-methylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-methylpiperazine-2,3-dione
PubChem CID79697633
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(Cc2cc(F)cc(C#CCN)c2)C(=O)C1=O
InChIInChI=1S/C15H16FN3O2/c1-18-5-6-19(15(21)14(18)20)10-12-7-11(3-2-4-17)8-13(16)9-12/h7-9H,4-6,10,17H2,1H3
InChIKeyBHESGFVKVOIRGR-UHFFFAOYSA-N
XLogP-0.06
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-methylpiperazine-2,3-dione?
The IUPAC name of 1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-methylpiperazine-2,3-dione (CID 79697633) is 1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-methylpiperazine-2,3-dione.
What is the SMILES notation for 1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-methylpiperazine-2,3-dione?
The canonical SMILES for 1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-methylpiperazine-2,3-dione is CN1CCN(Cc2cc(F)cc(C#CCN)c2)C(=O)C1=O.
What is the InChIKey of 1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-methylpiperazine-2,3-dione?
The InChIKey is BHESGFVKVOIRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-18-5-6-19(15(21)14(18)20)10-12-7-11(3-2-4-17)8-13(16)9-12/h7-9H,4-6,10,17H2,1H3.
What are the key properties of 1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-methylpiperazine-2,3-dione?
1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-methylpiperazine-2,3-dione has a molecular weight of 289.31 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-4-methylpiperazine-2,3-dione is sourced from PubChem (CID 79697633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).