2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

C24H34FN3O3 — CID 90908478

About 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 90908478) has the molecular formula C24H34FN3O3 and a molecular weight of 431.55 g/mol. Its IUPAC name is 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

• Compound Name: 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
• PubChem CID: 90908478
• Molecular Formula: C24H34FN3O3
• Molecular Weight: 431.55 g/mol
• Exact Mass: 431.26
• IUPAC Name: 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
• SMILES: CC(C)Oc1ccc(F)cc1N1CCN(CCCn2c(O)c3c(c2O)CCCC3)CC1
• InChI: InChI=1S/C24H34FN3O3/c1-17(2)31-22-9-8-18(25)16-21(22)27-14-12-26(13-15-27)10-5-11-28-23(29)19-6-3-4-7-20(19)24(28)30/h8-9,16-17,29-30H,3-7,10-15H2,1-2H3
• InChIKey: QMPWWCPHXMVKRS-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 61.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.55
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?

The IUPAC name of 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 90908478) is 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

What is the SMILES notation for 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?

The canonical SMILES for 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is CC(C)Oc1ccc(F)cc1N1CCN(CCCn2c(O)c3c(c2O)CCCC3)CC1.

What is the InChIKey of 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?

The InChIKey is QMPWWCPHXMVKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN3O3/c1-17(2)31-22-9-8-18(25)16-21(22)27-14-12-26(13-15-27)10-5-11-28-23(29)19-6-3-4-7-20(19)24(28)30/h8-9,16-17,29-30H,3-7,10-15H2,1-2H3.

What are the key properties of 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?

2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 431.55 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 90908478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).