2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

C21H20FN3O3 — CID 2921890

IUPAC2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCC(C(=O)N1CCN(c2ccc(F)cc2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20FN3O3/c1-14(25-20(27)17-4-2-3-5-18(17)21(25)28)19(26)24-12-10-23(11-13-24)16-8-6-15(22)7-9-16/h2-9,14H,10-13H2,1H3
InChIKeyPBNNSKDTWSCTMY-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.16
Rot. Bonds3

About 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (PubChem CID 2921890) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
PubChem CID2921890
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCC(C(=O)N1CCN(c2ccc(F)cc2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20FN3O3/c1-14(25-20(27)17-4-2-3-5-18(17)21(25)28)19(26)24-12-10-23(11-13-24)16-8-6-15(22)7-9-16/h2-9,14H,10-13H2,1H3
InChIKeyPBNNSKDTWSCTMY-UHFFFAOYSA-N
XLogP2.16
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (CID 2921890) is 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is CC(C(=O)N1CCN(c2ccc(F)cc2)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The InChIKey is PBNNSKDTWSCTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-14(25-20(27)17-4-2-3-5-18(17)21(25)28)19(26)24-12-10-23(11-13-24)16-8-6-15(22)7-9-16/h2-9,14H,10-13H2,1H3.
What are the key properties of 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione has a molecular weight of 381.41 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 2921890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).