1-(4-fluoro-2-methoxyphenyl)-3-methylpiperazine-2,5-dione

C12H13FN2O3 — CID 64966580

IUPAC1-(4-fluoro-2-methoxyphenyl)-3-methylpiperazine-2,5-dione
SMILESCOc1cc(F)ccc1N1CC(=O)NC(C)C1=O
InChIInChI=1S/C12H13FN2O3/c1-7-12(17)15(6-11(16)14-7)9-4-3-8(13)5-10(9)18-2/h3-5,7H,6H2,1-2H3,(H,14,16)
InChIKeyDRHKYYNTEHABNU-UHFFFAOYSA-N
MW252.25 g/mol
LogP0.69
Rot. Bonds2

About 1-(4-fluoro-2-methoxyphenyl)-3-methylpiperazine-2,5-dione

1-(4-fluoro-2-methoxyphenyl)-3-methylpiperazine-2,5-dione (PubChem CID 64966580) has the molecular formula C12H13FN2O3 and a molecular weight of 252.25 g/mol. Its IUPAC name is 1-(4-fluoro-2-methoxyphenyl)-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(4-fluoro-2-methoxyphenyl)-3-methylpiperazine-2,5-dione
PubChem CID64966580
Molecular FormulaC12H13FN2O3
Molecular Weight252.25 g/mol
Exact Mass252.09
IUPAC Name1-(4-fluoro-2-methoxyphenyl)-3-methylpiperazine-2,5-dione
SMILESCOc1cc(F)ccc1N1CC(=O)NC(C)C1=O
InChIInChI=1S/C12H13FN2O3/c1-7-12(17)15(6-11(16)14-7)9-4-3-8(13)5-10(9)18-2/h3-5,7H,6H2,1-2H3,(H,14,16)
InChIKeyDRHKYYNTEHABNU-UHFFFAOYSA-N
XLogP0.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methoxyphenyl)-3-methylpiperazine-2,5-dione?
The IUPAC name of 1-(4-fluoro-2-methoxyphenyl)-3-methylpiperazine-2,5-dione (CID 64966580) is 1-(4-fluoro-2-methoxyphenyl)-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-(4-fluoro-2-methoxyphenyl)-3-methylpiperazine-2,5-dione?
The canonical SMILES for 1-(4-fluoro-2-methoxyphenyl)-3-methylpiperazine-2,5-dione is COc1cc(F)ccc1N1CC(=O)NC(C)C1=O.
What is the InChIKey of 1-(4-fluoro-2-methoxyphenyl)-3-methylpiperazine-2,5-dione?
The InChIKey is DRHKYYNTEHABNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-7-12(17)15(6-11(16)14-7)9-4-3-8(13)5-10(9)18-2/h3-5,7H,6H2,1-2H3,(H,14,16).
What are the key properties of 1-(4-fluoro-2-methoxyphenyl)-3-methylpiperazine-2,5-dione?
1-(4-fluoro-2-methoxyphenyl)-3-methylpiperazine-2,5-dione has a molecular weight of 252.25 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methoxyphenyl)-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 64966580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).