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

C15H16FN3O2 — CID 64694147

IUPAC4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-1-methylpiperazin-2-one
SMILESCN1CCN(C(=O)c2ccc(C#CCN)cc2F)CC1=O
InChIInChI=1S/C15H16FN3O2/c1-18-7-8-19(10-14(18)20)15(21)12-5-4-11(3-2-6-17)9-13(12)16/h4-5,9H,6-8,10,17H2,1H3
InChIKeyQVODAASCZLIUMO-UHFFFAOYSA-N
MW289.31 g/mol
LogP0.05
Rot. Bonds1

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

4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-1-methylpiperazin-2-one (PubChem CID 64694147) 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]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-1-methylpiperazin-2-one
PubChem CID64694147
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-1-methylpiperazin-2-one
SMILESCN1CCN(C(=O)c2ccc(C#CCN)cc2F)CC1=O
InChIInChI=1S/C15H16FN3O2/c1-18-7-8-19(10-14(18)20)15(21)12-5-4-11(3-2-6-17)9-13(12)16/h4-5,9H,6-8,10,17H2,1H3
InChIKeyQVODAASCZLIUMO-UHFFFAOYSA-N
XLogP0.05
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(3-hydroxyprop-1-ynyl)-2-methylbenzoyl]-1-methylpiperazin-2-one
CID 65311302
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537066
4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-1-methylpiperazin-2-one
CID 79684444
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66369348
4-[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]-1-methylpiperazin-2-one
CID 81460455
4-[4-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]-1-methylpiperazin-2-one
CID 64693088
4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-3-methylpiperazin-2-one
CID 63600395
[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60816117
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone
CID 60821735
4-(2-fluoro-5-methylbenzoyl)-1-methylpiperazin-2-one
CID 64680512
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
CID 60820959
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930685

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-1-methylpiperazin-2-one (CID 64694147) is 4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-1-methylpiperazin-2-one is CN1CCN(C(=O)c2ccc(C#CCN)cc2F)CC1=O.
What is the InChIKey of 4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-1-methylpiperazin-2-one?
The InChIKey is QVODAASCZLIUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-18-7-8-19(10-14(18)20)15(21)12-5-4-11(3-2-6-17)9-13(12)16/h4-5,9H,6-8,10,17H2,1H3.
What are the key properties of 4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-1-methylpiperazin-2-one?
4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-1-methylpiperazin-2-one has a molecular weight of 289.31 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 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]-1-methylpiperazin-2-one is sourced from PubChem (CID 64694147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).