2-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione

C22H23ClFN3O2 — CID 2796212

IUPAC2-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCN1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C22H23ClFN3O2/c23-19-7-3-8-20(24)18(19)15-26-13-11-25(12-14-26)9-4-10-27-21(28)16-5-1-2-6-17(16)22(27)29/h1-3,5-8H,4,9-15H2
InChIKeyKEBPXBXIHKWHPJ-UHFFFAOYSA-N
MW415.90 g/mol
LogP3.28
Rot. Bonds6

About 2-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione

2-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione (PubChem CID 2796212) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is 2-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione
PubChem CID2796212
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC Name2-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCN1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C22H23ClFN3O2/c23-19-7-3-8-20(24)18(19)15-26-13-11-25(12-14-26)9-4-10-27-21(28)16-5-1-2-6-17(16)22(27)29/h1-3,5-8H,4,9-15H2
InChIKeyKEBPXBXIHKWHPJ-UHFFFAOYSA-N
XLogP3.28
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 53.28
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-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione (CID 2796212) is 2-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCN1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 2-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione?
The InChIKey is KEBPXBXIHKWHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O2/c23-19-7-3-8-20(24)18(19)15-26-13-11-25(12-14-26)9-4-10-27-21(28)16-5-1-2-6-17(16)22(27)29/h1-3,5-8H,4,9-15H2.
What are the key properties of 2-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione?
2-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione has a molecular weight of 415.90 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 2796212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).