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

C24H33F2N3O3 — CID 91028383

IUPAC5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCC(C)Oc1ccc(F)cc1N1CCN(CCCn2c(O)c3c(c2O)CC(F)CC3)CC1
InChIInChI=1S/C24H33F2N3O3/c1-16(2)32-22-7-5-18(26)15-21(22)28-12-10-27(11-13-28)8-3-9-29-23(30)19-6-4-17(25)14-20(19)24(29)31/h5,7,15-17,30-31H,3-4,6,8-14H2,1-2H3
InChIKeyLJQZDKATQGWRJF-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.86
Rot. Bonds7

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

5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 91028383) has the molecular formula C24H33F2N3O3 and a molecular weight of 449.54 g/mol. Its IUPAC name is 5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID91028383
Molecular FormulaC24H33F2N3O3
Molecular Weight449.54 g/mol
Exact Mass449.25
IUPAC Name5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCC(C)Oc1ccc(F)cc1N1CCN(CCCn2c(O)c3c(c2O)CC(F)CC3)CC1
InChIInChI=1S/C24H33F2N3O3/c1-16(2)32-22-7-5-18(26)15-21(22)28-12-10-27(11-13-28)8-3-9-29-23(30)19-6-4-17(25)14-20(19)24(29)31/h5,7,15-17,30-31H,3-4,6,8-14H2,1-2H3
InChIKeyLJQZDKATQGWRJF-UHFFFAOYSA-N
XLogP3.86
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol
CID 91398766
[6-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate
CID 90687960
1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 91322392
1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol
CID 91490823
1-(5-fluoro-2-propan-2-yloxyphenyl)-4-propylpiperazine
CID 91805028
3,4-diethyl-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrolidine-2,5-dione
CID 69433853
1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol
CID 90924333
5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;phosphoric acid
CID 69408563
2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)-1-hydroxypiperazin-1-ium-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,4,5,6-pentol
CID 91518544
3-[cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione
CID 11374596
but-2-enedioic acid;5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 69407712
[6-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] dihydrogen phosphate
CID 15985598

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-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 5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 91028383) is 5-fluoro-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 5-fluoro-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 5-fluoro-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)CC(F)CC3)CC1.
What is the InChIKey of 5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is LJQZDKATQGWRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N3O3/c1-16(2)32-22-7-5-18(26)15-21(22)28-12-10-27(11-13-28)8-3-9-29-23(30)19-6-4-17(25)14-20(19)24(29)31/h5,7,15-17,30-31H,3-4,6,8-14H2,1-2H3.
What are the key properties of 5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
5-fluoro-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 449.54 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-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 91028383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).