1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine-2,6-dione

C13H15FN2O3 — CID 66075685

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine-2,6-dione
SMILESCOc1ccc(CN2C(=O)CNC(C)C2=O)cc1F
InChIInChI=1S/C13H15FN2O3/c1-8-13(18)16(12(17)6-15-8)7-9-3-4-11(19-2)10(14)5-9/h3-5,8,15H,6-7H2,1-2H3
InChIKeyKYDRYRLUUUQNSU-UHFFFAOYSA-N
MW266.27 g/mol
LogP0.68
Rot. Bonds3

About 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine-2,6-dione

1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine-2,6-dione (PubChem CID 66075685) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine-2,6-dione
PubChem CID66075685
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine-2,6-dione
SMILESCOc1ccc(CN2C(=O)CNC(C)C2=O)cc1F
InChIInChI=1S/C13H15FN2O3/c1-8-13(18)16(12(17)6-15-8)7-9-3-4-11(19-2)10(14)5-9/h3-5,8,15H,6-7H2,1-2H3
InChIKeyKYDRYRLUUUQNSU-UHFFFAOYSA-N
XLogP0.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpiperazine-2,6-dione
CID 104794567
(5S)-5-cyclohexyl-3-[(3-fluoro-4-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 2633906
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 64834581
(5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 2564712
1-[(3-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64883584
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
5-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60916050
(2R,6R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-2,6-dimethylmorpholine
CID 94825759
3'-[(3-fluoro-4-methoxyphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 4883616
4-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylmorpholine
CID 51074764
(5R)-5-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-(4-methoxyphenyl)imidazolidine-2,4-dione
CID 7595608
3-ethyl-1-[(4-fluorophenyl)methyl]piperazine-2,6-dione
CID 66068058

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine-2,6-dione (CID 66075685) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine-2,6-dione is COc1ccc(CN2C(=O)CNC(C)C2=O)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine-2,6-dione?
The InChIKey is KYDRYRLUUUQNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-8-13(18)16(12(17)6-15-8)7-9-3-4-11(19-2)10(14)5-9/h3-5,8,15H,6-7H2,1-2H3.
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine-2,6-dione?
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine-2,6-dione has a molecular weight of 266.27 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66075685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).