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

C15H16FN3O2 — CID 63600395

IUPAC4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C15H16FN3O2/c1-10-14(20)18-7-8-19(10)15(21)12-5-4-11(3-2-6-17)9-13(12)16/h4-5,9-10H,6-8,17H2,1H3,(H,18,20)
InChIKeyLCWYNMIHTKYHFM-UHFFFAOYSA-N
MW289.31 g/mol
LogP0.10
Rot. Bonds1

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

4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-3-methylpiperazin-2-one (PubChem CID 63600395) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is 4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-3-methylpiperazin-2-one
PubChem CID63600395
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C15H16FN3O2/c1-10-14(20)18-7-8-19(10)15(21)12-5-4-11(3-2-6-17)9-13(12)16/h4-5,9-10H,6-8,17H2,1H3,(H,18,20)
InChIKeyLCWYNMIHTKYHFM-UHFFFAOYSA-N
XLogP0.10
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-2-fluorobenzoyl)-3-methylpiperazin-2-one
CID 63596987
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone
CID 60821735
4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-3-methylpiperazin-2-one
CID 79683871
4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-1-methylpiperazin-2-one
CID 64694147
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66369348
4-(2,3-difluorobenzoyl)-3-methylpiperazin-2-one
CID 63373788
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537066
4-(4-chloro-2-methylbenzoyl)-3-methylpiperazin-2-one
CID 103779351
4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpiperazin-2-one
CID 63606327
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
CID 60820959
1-[2-fluoro-4-(3-hydroxyprop-1-ynyl)benzoyl]-1,4-diazepan-5-one
CID 63004876
[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 60974766

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-3-methylpiperazin-2-one (CID 63600395) is 4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1C(=O)c1ccc(C#CCN)cc1F.
What is the InChIKey of 4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-3-methylpiperazin-2-one?
The InChIKey is LCWYNMIHTKYHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-10-14(20)18-7-8-19(10)15(21)12-5-4-11(3-2-6-17)9-13(12)16/h4-5,9-10H,6-8,17H2,1H3,(H,18,20).
What are the key properties of 4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-3-methylpiperazin-2-one?
4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-3-methylpiperazin-2-one has a molecular weight of 289.31 g/mol, XLogP of 0.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 63600395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).