4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]piperazin-2-one

C14H16FN3O — CID 79706351

IUPAC4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]piperazin-2-one
SMILESNCC#Cc1cc(F)cc(CN2CCNC(=O)C2)c1
InChIInChI=1S/C14H16FN3O/c15-13-7-11(2-1-3-16)6-12(8-13)9-18-5-4-17-14(19)10-18/h6-8H,3-5,9-10,16H2,(H,17,19)
InChIKeyFLDVPOVYSGDQLL-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.07
Rot. Bonds2

About 4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]piperazin-2-one

4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]piperazin-2-one (PubChem CID 79706351) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]piperazin-2-one
PubChem CID79706351
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]piperazin-2-one
SMILESNCC#Cc1cc(F)cc(CN2CCNC(=O)C2)c1
InChIInChI=1S/C14H16FN3O/c15-13-7-11(2-1-3-16)6-12(8-13)9-18-5-4-17-14(19)10-18/h6-8H,3-5,9-10,16H2,(H,17,19)
InChIKeyFLDVPOVYSGDQLL-UHFFFAOYSA-N
XLogP0.07
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.07
H-Bond Donors ≤ 52
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-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]piperazin-2-one?
The IUPAC name of 4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]piperazin-2-one (CID 79706351) is 4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]piperazin-2-one is NCC#Cc1cc(F)cc(CN2CCNC(=O)C2)c1.
What is the InChIKey of 4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]piperazin-2-one?
The InChIKey is FLDVPOVYSGDQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c15-13-7-11(2-1-3-16)6-12(8-13)9-18-5-4-17-14(19)10-18/h6-8H,3-5,9-10,16H2,(H,17,19).
What are the key properties of 4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]piperazin-2-one?
4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]piperazin-2-one has a molecular weight of 261.30 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]piperazin-2-one is sourced from PubChem (CID 79706351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).