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

C20H19ClFN3O2 — CID 19583337

IUPAC2-[[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CN1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C20H19ClFN3O2/c21-18-11-15(22)6-5-14(18)12-23-7-9-24(10-8-23)13-25-19(26)16-3-1-2-4-17(16)20(25)27/h1-6,11H,7-10,12-13H2
InChIKeyFAVHSJONIRCWNS-UHFFFAOYSA-N
MW387.84 g/mol
LogP2.85
Rot. Bonds4

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

2-[[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 19583337) has the molecular formula C20H19ClFN3O2 and a molecular weight of 387.84 g/mol. Its IUPAC name is 2-[[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione
PubChem CID19583337
Molecular FormulaC20H19ClFN3O2
Molecular Weight387.84 g/mol
Exact Mass387.11
IUPAC Name2-[[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CN1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C20H19ClFN3O2/c21-18-11-15(22)6-5-14(18)12-23-7-9-24(10-8-23)13-25-19(26)16-3-1-2-4-17(16)20(25)27/h1-6,11H,7-10,12-13H2
InChIKeyFAVHSJONIRCWNS-UHFFFAOYSA-N
XLogP2.85
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione (CID 19583337) is 2-[[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CN1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 2-[[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is FAVHSJONIRCWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2/c21-18-11-15(22)6-5-14(18)12-23-7-9-24(10-8-23)13-25-19(26)16-3-1-2-4-17(16)20(25)27/h1-6,11H,7-10,12-13H2.
What are the key properties of 2-[[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione?
2-[[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 387.84 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 19583337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).