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

C28H25ClFN3O4 — CID 28881531

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

4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione (PubChem CID 28881531) has the molecular formula C28H25ClFN3O4 and a molecular weight of 521.98 g/mol. Its IUPAC name is 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
• PubChem CID: 28881531
• Molecular Formula: C28H25ClFN3O4
• Molecular Weight: 521.98 g/mol
• Exact Mass: 521.15
• IUPAC Name: 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
• SMILES: O=C1c2cccc(N3CCN(Cc4c(F)cccc4Cl)CC3)c2C(=O)N1C[C@@H]1COc2ccccc2O1
• InChI: InChI=1S/C28H25ClFN3O4/c29-21-6-4-7-22(30)20(21)16-31-11-13-32(14-12-31)23-8-3-5-19-26(23)28(35)33(27(19)34)15-18-17-36-24-9-1-2-10-25(24)37-18/h1-10,18H,11-17H2/t18-/m1/s1
• InChIKey: FVVYPDBMFNCLDM-GOSISDBHSA-N
• XLogP: 4.24
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.98
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione (CID 28881531) is 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione is O=C1c2cccc(N3CCN(Cc4c(F)cccc4Cl)CC3)c2C(=O)N1C[C@@H]1COc2ccccc2O1.

What is the InChIKey of 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione?

The InChIKey is FVVYPDBMFNCLDM-GOSISDBHSA-N. The full InChI is InChI=1S/C28H25ClFN3O4/c29-21-6-4-7-22(30)20(21)16-31-11-13-32(14-12-31)23-8-3-5-19-26(23)28(35)33(27(19)34)15-18-17-36-24-9-1-2-10-25(24)37-18/h1-10,18H,11-17H2/t18-/m1/s1.

What are the key properties of 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione?

4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione has a molecular weight of 521.98 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 28881531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).