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

C24H34FN3O4 — CID 91398766

IUPAC2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol
SMILESCC(C)Oc1ccc(F)cc1N1CCN(CCCn2c(O)c3c(c2O)CC(O)CC3)CC1
InChIInChI=1S/C24H34FN3O4/c1-16(2)32-22-7-4-17(25)14-21(22)27-12-10-26(11-13-27)8-3-9-28-23(30)19-6-5-18(29)15-20(19)24(28)31/h4,7,14,16,18,29-31H,3,5-6,8-13,15H2,1-2H3
InChIKeyIPEQLLVJFIMGBO-UHFFFAOYSA-N
MW447.55 g/mol
LogP2.89
Rot. Bonds7

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

2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol (PubChem CID 91398766) has the molecular formula C24H34FN3O4 and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol.

Molecular Properties

Compound Name2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol
PubChem CID91398766
Molecular FormulaC24H34FN3O4
Molecular Weight447.55 g/mol
Exact Mass447.25
IUPAC Name2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol
SMILESCC(C)Oc1ccc(F)cc1N1CCN(CCCn2c(O)c3c(c2O)CC(O)CC3)CC1
InChIInChI=1S/C24H34FN3O4/c1-16(2)32-22-7-4-17(25)14-21(22)27-12-10-26(11-13-27)8-3-9-28-23(30)19-6-5-18(29)15-20(19)24(28)31/h4,7,14,16,18,29-31H,3,5-6,8-13,15H2,1-2H3
InChIKeyIPEQLLVJFIMGBO-UHFFFAOYSA-N
XLogP2.89
TPSA81.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
[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 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol?
The IUPAC name of 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol (CID 91398766) is 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol.
What is the SMILES notation for 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol?
The canonical SMILES for 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol is CC(C)Oc1ccc(F)cc1N1CCN(CCCn2c(O)c3c(c2O)CC(O)CC3)CC1.
What is the InChIKey of 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol?
The InChIKey is IPEQLLVJFIMGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN3O4/c1-16(2)32-22-7-4-17(25)14-21(22)27-12-10-26(11-13-27)8-3-9-28-23(30)19-6-5-18(29)15-20(19)24(28)31/h4,7,14,16,18,29-31H,3,5-6,8-13,15H2,1-2H3.
What are the key properties of 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol?
2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol has a molecular weight of 447.55 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-1,3,5-triol is sourced from PubChem (CID 91398766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).