1-[2-(4-fluorophenyl)-2-oxoethyl]-4-phenylpyrazine-2,3-dione

C18H13FN2O3 — CID 6625633

IUPAC1-[2-(4-fluorophenyl)-2-oxoethyl]-4-phenylpyrazine-2,3-dione
SMILESO=C(Cn1ccn(-c2ccccc2)c(=O)c1=O)c1ccc(F)cc1
InChIInChI=1S/C18H13FN2O3/c19-14-8-6-13(7-9-14)16(22)12-20-10-11-21(18(24)17(20)23)15-4-2-1-3-5-15/h1-11H,12H2
InChIKeyYMLLUXNDLIVINA-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.02
Rot. Bonds4

About 1-[2-(4-fluorophenyl)-2-oxoethyl]-4-phenylpyrazine-2,3-dione

1-[2-(4-fluorophenyl)-2-oxoethyl]-4-phenylpyrazine-2,3-dione (PubChem CID 6625633) has the molecular formula C18H13FN2O3 and a molecular weight of 324.31 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-oxoethyl]-4-phenylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-oxoethyl]-4-phenylpyrazine-2,3-dione
PubChem CID6625633
Molecular FormulaC18H13FN2O3
Molecular Weight324.31 g/mol
Exact Mass324.09
IUPAC Name1-[2-(4-fluorophenyl)-2-oxoethyl]-4-phenylpyrazine-2,3-dione
SMILESO=C(Cn1ccn(-c2ccccc2)c(=O)c1=O)c1ccc(F)cc1
InChIInChI=1S/C18H13FN2O3/c19-14-8-6-13(7-9-14)16(22)12-20-10-11-21(18(24)17(20)23)15-4-2-1-3-5-15/h1-11H,12H2
InChIKeyYMLLUXNDLIVINA-UHFFFAOYSA-N
XLogP2.02
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-oxoethyl]-4-phenylpyrazine-2,3-dione?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-oxoethyl]-4-phenylpyrazine-2,3-dione (CID 6625633) is 1-[2-(4-fluorophenyl)-2-oxoethyl]-4-phenylpyrazine-2,3-dione.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-oxoethyl]-4-phenylpyrazine-2,3-dione?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-oxoethyl]-4-phenylpyrazine-2,3-dione is O=C(Cn1ccn(-c2ccccc2)c(=O)c1=O)c1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-oxoethyl]-4-phenylpyrazine-2,3-dione?
The InChIKey is YMLLUXNDLIVINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O3/c19-14-8-6-13(7-9-14)16(22)12-20-10-11-21(18(24)17(20)23)15-4-2-1-3-5-15/h1-11H,12H2.
What are the key properties of 1-[2-(4-fluorophenyl)-2-oxoethyl]-4-phenylpyrazine-2,3-dione?
1-[2-(4-fluorophenyl)-2-oxoethyl]-4-phenylpyrazine-2,3-dione has a molecular weight of 324.31 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-oxoethyl]-4-phenylpyrazine-2,3-dione is sourced from PubChem (CID 6625633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).