2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C20H24FN3O3 — CID 2932037

IUPAC2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H24FN3O3/c21-14-5-7-15(8-6-14)22-9-11-23(12-10-22)18(25)13-24-19(26)16-3-1-2-4-17(16)20(24)27/h5-8,16-17H,1-4,9-13H2
InChIKeyKUECSYWODUZNSH-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.65
Rot. Bonds3

About 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2932037) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2932037
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H24FN3O3/c21-14-5-7-15(8-6-14)22-9-11-23(12-10-22)18(25)13-24-19(26)16-3-1-2-4-17(16)20(24)27/h5-8,16-17H,1-4,9-13H2
InChIKeyKUECSYWODUZNSH-UHFFFAOYSA-N
XLogP1.65
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.65
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-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2932037) is 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C(CN1C(=O)C2CCCCC2C1=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is KUECSYWODUZNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3/c21-14-5-7-15(8-6-14)22-9-11-23(12-10-22)18(25)13-24-19(26)16-3-1-2-4-17(16)20(24)27/h5-8,16-17H,1-4,9-13H2.
What are the key properties of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 373.43 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2932037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).