4-(2-amino-3-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione

C13H14FN3O3 — CID 66069985

IUPAC4-(2-amino-3-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)c1cccc(F)c1N
InChIInChI=1S/C13H14FN3O3/c1-13(2)12(20)16-9(18)6-17(13)11(19)7-4-3-5-8(14)10(7)15/h3-5H,6,15H2,1-2H3,(H,16,18,20)
InChIKeyLZZXVDDXLUGPNM-UHFFFAOYSA-N
MW279.27 g/mol
LogP0.29
Rot. Bonds1

About 4-(2-amino-3-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione

4-(2-amino-3-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66069985) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 4-(2-amino-3-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(2-amino-3-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
PubChem CID66069985
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name4-(2-amino-3-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)c1cccc(F)c1N
InChIInChI=1S/C13H14FN3O3/c1-13(2)12(20)16-9(18)6-17(13)11(19)7-4-3-5-8(14)10(7)15/h3-5H,6,15H2,1-2H3,(H,16,18,20)
InChIKeyLZZXVDDXLUGPNM-UHFFFAOYSA-N
XLogP0.29
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-amino-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 115930586
4-(3-bromo-2-methylbenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 66074023
4-(5-bromo-2-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 66074554
4-(3-aminopyridine-4-carbonyl)-3,3-dimethylpiperazine-2,6-dione
CID 105070550
4-(4-amino-3,5-dichlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 82813797
4-(6-aminopyridine-3-carbonyl)-3,3-dimethylpiperazine-2,6-dione
CID 66067103
4-(2-amino-5-chloropyridine-4-carbonyl)-3,3-dimethylpiperazine-2,6-dione
CID 114923959
4-(2-chloro-5-methylsulfanylbenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 66075177
2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoic acid
CID 115546460
4-(4-fluoro-3-methoxybenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 81288892
4-(4-bromo-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 66075932
4-[2-(2,6-difluorophenyl)-2-oxoethyl]-3,3-dimethylpiperazine-2,6-dione
CID 66074786

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-(2-amino-3-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione (CID 66069985) is 4-(2-amino-3-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(2-amino-3-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-(2-amino-3-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1C(=O)c1cccc(F)c1N.
What is the InChIKey of 4-(2-amino-3-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is LZZXVDDXLUGPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-13(2)12(20)16-9(18)6-17(13)11(19)7-4-3-5-8(14)10(7)15/h3-5H,6,15H2,1-2H3,(H,16,18,20).
What are the key properties of 4-(2-amino-3-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione?
4-(2-amino-3-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 279.27 g/mol, XLogP of 0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66069985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).