1-(4-fluorophenyl)-2-(2-oxo-1-pyridinyl)-3-(4-phenylpiperazin-1-yl)propane-1,3-dione

C24H22FN3O3 — CID 4005254

IUPAC1-(4-fluorophenyl)-2-(2-oxo-1-pyridinyl)-3-(4-phenylpiperazin-1-yl)propane-1,3-dione
SMILESO=C(c1ccc(F)cc1)C(C(=O)N1CCN(c2ccccc2)CC1)n1ccccc1=O
InChIInChI=1S/C24H22FN3O3/c25-19-11-9-18(10-12-19)23(30)22(28-13-5-4-8-21(28)29)24(31)27-16-14-26(15-17-27)20-6-2-1-3-7-20/h1-13,22H,14-17H2
InChIKeyJOYDVRNNGSHZTN-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.76
Rot. Bonds5

About 1-(4-fluorophenyl)-2-(2-oxo-1-pyridinyl)-3-(4-phenylpiperazin-1-yl)propane-1,3-dione

1-(4-fluorophenyl)-2-(2-oxo-1-pyridinyl)-3-(4-phenylpiperazin-1-yl)propane-1,3-dione (PubChem CID 4005254) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(2-oxo-1-pyridinyl)-3-(4-phenylpiperazin-1-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(2-oxo-1-pyridinyl)-3-(4-phenylpiperazin-1-yl)propane-1,3-dione
PubChem CID4005254
Molecular FormulaC24H22FN3O3
Molecular Weight419.46 g/mol
Exact Mass419.16
IUPAC Name1-(4-fluorophenyl)-2-(2-oxo-1-pyridinyl)-3-(4-phenylpiperazin-1-yl)propane-1,3-dione
SMILESO=C(c1ccc(F)cc1)C(C(=O)N1CCN(c2ccccc2)CC1)n1ccccc1=O
InChIInChI=1S/C24H22FN3O3/c25-19-11-9-18(10-12-19)23(30)22(28-13-5-4-8-21(28)29)24(31)27-16-14-26(15-17-27)20-6-2-1-3-7-20/h1-13,22H,14-17H2
InChIKeyJOYDVRNNGSHZTN-UHFFFAOYSA-N
XLogP2.76
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(2-oxo-1-pyridinyl)-3-(4-phenylpiperazin-1-yl)propane-1,3-dione?
The IUPAC name of 1-(4-fluorophenyl)-2-(2-oxo-1-pyridinyl)-3-(4-phenylpiperazin-1-yl)propane-1,3-dione (CID 4005254) is 1-(4-fluorophenyl)-2-(2-oxo-1-pyridinyl)-3-(4-phenylpiperazin-1-yl)propane-1,3-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(2-oxo-1-pyridinyl)-3-(4-phenylpiperazin-1-yl)propane-1,3-dione?
The canonical SMILES for 1-(4-fluorophenyl)-2-(2-oxo-1-pyridinyl)-3-(4-phenylpiperazin-1-yl)propane-1,3-dione is O=C(c1ccc(F)cc1)C(C(=O)N1CCN(c2ccccc2)CC1)n1ccccc1=O.
What is the InChIKey of 1-(4-fluorophenyl)-2-(2-oxo-1-pyridinyl)-3-(4-phenylpiperazin-1-yl)propane-1,3-dione?
The InChIKey is JOYDVRNNGSHZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3/c25-19-11-9-18(10-12-19)23(30)22(28-13-5-4-8-21(28)29)24(31)27-16-14-26(15-17-27)20-6-2-1-3-7-20/h1-13,22H,14-17H2.
What are the key properties of 1-(4-fluorophenyl)-2-(2-oxo-1-pyridinyl)-3-(4-phenylpiperazin-1-yl)propane-1,3-dione?
1-(4-fluorophenyl)-2-(2-oxo-1-pyridinyl)-3-(4-phenylpiperazin-1-yl)propane-1,3-dione has a molecular weight of 419.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(2-oxo-1-pyridinyl)-3-(4-phenylpiperazin-1-yl)propane-1,3-dione is sourced from PubChem (CID 4005254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).