4-(4-amino-2-fluorobenzoyl)-3-methylpiperazin-2-one

C12H14FN3O2 — CID 63596987

IUPAC4-(4-amino-2-fluorobenzoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)c1ccc(N)cc1F
InChIInChI=1S/C12H14FN3O2/c1-7-11(17)15-4-5-16(7)12(18)9-3-2-8(14)6-10(9)13/h2-3,6-7H,4-5,14H2,1H3,(H,15,17)
InChIKeyLKQUGUWLNJYMKS-UHFFFAOYSA-N
MW251.26 g/mol
LogP0.37
Rot. Bonds1

About 4-(4-amino-2-fluorobenzoyl)-3-methylpiperazin-2-one

4-(4-amino-2-fluorobenzoyl)-3-methylpiperazin-2-one (PubChem CID 63596987) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is 4-(4-amino-2-fluorobenzoyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-amino-2-fluorobenzoyl)-3-methylpiperazin-2-one
PubChem CID63596987
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name4-(4-amino-2-fluorobenzoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)c1ccc(N)cc1F
InChIInChI=1S/C12H14FN3O2/c1-7-11(17)15-4-5-16(7)12(18)9-3-2-8(14)6-10(9)13/h2-3,6-7H,4-5,14H2,1H3,(H,15,17)
InChIKeyLKQUGUWLNJYMKS-UHFFFAOYSA-N
XLogP0.37
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-3-methylpiperazin-2-one
CID 63600395
4-(2,3-difluorobenzoyl)-3-methylpiperazin-2-one
CID 63373788
4-(4-chloro-2-methylbenzoyl)-3-methylpiperazin-2-one
CID 103779351
4-(3-fluoro-2-hydrazinylpyridine-4-carbonyl)-3-methylpiperazin-2-one
CID 105388346
4-(2-amino-5-fluoro-3-nitrobenzoyl)-3-methylpiperazin-2-one
CID 107123162
(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-2-one
CID 25283883
4-(4-amino-6-methylpyridine-3-carbonyl)-3-methylpiperazin-2-one
CID 81241204
4-(4-chloro-2-nitrobenzoyl)-3-methylpiperazin-2-one
CID 63080255
4-(2-fluoropyridine-4-carbonyl)-3-methylpiperazin-2-one
CID 55219534
4-(5-amino-1-methylpyrazole-4-carbonyl)-3-methylpiperazin-2-one
CID 115330862
4-(2-aminoquinoline-4-carbonyl)-3-methylpiperazin-2-one
CID 63600921
3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-2-one
CID 63373484

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-fluorobenzoyl)-3-methylpiperazin-2-one?
The IUPAC name of 4-(4-amino-2-fluorobenzoyl)-3-methylpiperazin-2-one (CID 63596987) is 4-(4-amino-2-fluorobenzoyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(4-amino-2-fluorobenzoyl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-(4-amino-2-fluorobenzoyl)-3-methylpiperazin-2-one is CC1C(=O)NCCN1C(=O)c1ccc(N)cc1F.
What is the InChIKey of 4-(4-amino-2-fluorobenzoyl)-3-methylpiperazin-2-one?
The InChIKey is LKQUGUWLNJYMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-7-11(17)15-4-5-16(7)12(18)9-3-2-8(14)6-10(9)13/h2-3,6-7H,4-5,14H2,1H3,(H,15,17).
What are the key properties of 4-(4-amino-2-fluorobenzoyl)-3-methylpiperazin-2-one?
4-(4-amino-2-fluorobenzoyl)-3-methylpiperazin-2-one has a molecular weight of 251.26 g/mol, XLogP of 0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-fluorobenzoyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 63596987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).