[7-acetyloxy-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,7-dihydroisoindol-4-yl] acetate

C28H36FN3O7 — CID 90788634

About [7-acetyloxy-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,7-dihydroisoindol-4-yl] acetate

[7-acetyloxy-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,7-dihydroisoindol-4-yl] acetate (PubChem CID 90788634) has the molecular formula C28H36FN3O7 and a molecular weight of 545.61 g/mol. Its IUPAC name is [7-acetyloxy-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,7-dihydroisoindol-4-yl] acetate.

Molecular Properties

• Compound Name: [7-acetyloxy-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,7-dihydroisoindol-4-yl] acetate
• PubChem CID: 90788634
• Molecular Formula: C28H36FN3O7
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.25
• IUPAC Name: [7-acetyloxy-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,7-dihydroisoindol-4-yl] acetate
• SMILES: CC(=O)OC1C=CC(OC(C)=O)c2c1c(O)n(CCCN1CCN(c3cc(F)ccc3OC(C)C)CC1)c2O
• InChI: InChI=1S/C28H36FN3O7/c1-17(2)37-22-7-6-20(29)16-21(22)31-14-12-30(13-15-31)10-5-11-32-27(35)25-23(38-18(3)33)8-9-24(39-19(4)34)26(25)28(32)36/h6-9,16-17,23-24,35-36H,5,10-15H2,1-4H3
• InChIKey: VKCJDZXYFUABCM-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 113.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-acetyloxy-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,7-dihydroisoindol-4-yl] acetate?

The IUPAC name of [7-acetyloxy-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,7-dihydroisoindol-4-yl] acetate (CID 90788634) is [7-acetyloxy-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,7-dihydroisoindol-4-yl] acetate.

What is the SMILES notation for [7-acetyloxy-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,7-dihydroisoindol-4-yl] acetate?

The canonical SMILES for [7-acetyloxy-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,7-dihydroisoindol-4-yl] acetate is CC(=O)OC1C=CC(OC(C)=O)c2c1c(O)n(CCCN1CCN(c3cc(F)ccc3OC(C)C)CC1)c2O.

What is the InChIKey of [7-acetyloxy-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,7-dihydroisoindol-4-yl] acetate?

The InChIKey is VKCJDZXYFUABCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O7/c1-17(2)37-22-7-6-20(29)16-21(22)31-14-12-30(13-15-31)10-5-11-32-27(35)25-23(38-18(3)33)8-9-24(39-19(4)34)26(25)28(32)36/h6-9,16-17,23-24,35-36H,5,10-15H2,1-4H3.

What are the key properties of [7-acetyloxy-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,7-dihydroisoindol-4-yl] acetate?

[7-acetyloxy-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,7-dihydroisoindol-4-yl] acetate has a molecular weight of 545.61 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-acetyloxy-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,7-dihydroisoindol-4-yl] acetate is sourced from PubChem (CID 90788634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).