1-[[1-[(2-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-4-phenylpyrazine-2,3-dione

C22H20FN3O3 — CID 163347010

IUPAC1-[[1-[(2-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-4-phenylpyrazine-2,3-dione
SMILESO=C1CC(Cn2ccn(-c3ccccc3)c(=O)c2=O)CN1Cc1ccccc1F
InChIInChI=1S/C22H20FN3O3/c23-19-9-5-4-6-17(19)15-25-14-16(12-20(25)27)13-24-10-11-26(22(29)21(24)28)18-7-2-1-3-8-18/h1-11,16H,12-15H2
InChIKeyOOJAYIVAIBEVSG-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.19
Rot. Bonds5

About 1-[[1-[(2-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-4-phenylpyrazine-2,3-dione

1-[[1-[(2-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-4-phenylpyrazine-2,3-dione (PubChem CID 163347010) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 1-[[1-[(2-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-4-phenylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-[[1-[(2-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-4-phenylpyrazine-2,3-dione
PubChem CID163347010
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name1-[[1-[(2-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-4-phenylpyrazine-2,3-dione
SMILESO=C1CC(Cn2ccn(-c3ccccc3)c(=O)c2=O)CN1Cc1ccccc1F
InChIInChI=1S/C22H20FN3O3/c23-19-9-5-4-6-17(19)15-25-14-16(12-20(25)27)13-24-10-11-26(22(29)21(24)28)18-7-2-1-3-8-18/h1-11,16H,12-15H2
InChIKeyOOJAYIVAIBEVSG-UHFFFAOYSA-N
XLogP2.19
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.19
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-[[1-[(2-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-4-phenylpyrazine-2,3-dione?
The IUPAC name of 1-[[1-[(2-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-4-phenylpyrazine-2,3-dione (CID 163347010) is 1-[[1-[(2-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-4-phenylpyrazine-2,3-dione.
What is the SMILES notation for 1-[[1-[(2-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-4-phenylpyrazine-2,3-dione?
The canonical SMILES for 1-[[1-[(2-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-4-phenylpyrazine-2,3-dione is O=C1CC(Cn2ccn(-c3ccccc3)c(=O)c2=O)CN1Cc1ccccc1F.
What is the InChIKey of 1-[[1-[(2-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-4-phenylpyrazine-2,3-dione?
The InChIKey is OOJAYIVAIBEVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c23-19-9-5-4-6-17(19)15-25-14-16(12-20(25)27)13-24-10-11-26(22(29)21(24)28)18-7-2-1-3-8-18/h1-11,16H,12-15H2.
What are the key properties of 1-[[1-[(2-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-4-phenylpyrazine-2,3-dione?
1-[[1-[(2-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-4-phenylpyrazine-2,3-dione has a molecular weight of 393.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-4-phenylpyrazine-2,3-dione is sourced from PubChem (CID 163347010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).