2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3,4,7-tetrol

C24H32FN3O5 — CID 91031001

IUPAC2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3,4,7-tetrol
SMILESCC(C)Oc1ccc(F)cc1N1CCN(CCCn2c(O)c3c(c2O)C(O)C=CC3O)CC1
InChIInChI=1S/C24H32FN3O5/c1-15(2)33-20-7-4-16(25)14-17(20)27-12-10-26(11-13-27)8-3-9-28-23(31)21-18(29)5-6-19(30)22(21)24(28)32/h4-7,14-15,18-19,29-32H,3,8-13H2,1-2H3
InChIKeyCQNZEQIWFAROAC-UHFFFAOYSA-N
MW461.53 g/mol
LogP2.67
Rot. Bonds7

About 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3,4,7-tetrol

2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3,4,7-tetrol (PubChem CID 91031001) has the molecular formula C24H32FN3O5 and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3,4,7-tetrol.

Molecular Properties

Compound Name2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3,4,7-tetrol
PubChem CID91031001
Molecular FormulaC24H32FN3O5
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Name2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3,4,7-tetrol
SMILESCC(C)Oc1ccc(F)cc1N1CCN(CCCn2c(O)c3c(c2O)C(O)C=CC3O)CC1
InChIInChI=1S/C24H32FN3O5/c1-15(2)33-20-7-4-16(25)14-17(20)27-12-10-26(11-13-27)8-3-9-28-23(31)21-18(29)5-6-19(30)22(21)24(28)32/h4-7,14-15,18-19,29-32H,3,8-13H2,1-2H3
InChIKeyCQNZEQIWFAROAC-UHFFFAOYSA-N
XLogP2.67
TPSA101.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-{2-(4-Fluoro-phenyl)-5-[4-(2-methoxy-phenyl)-piperazin-1-ylmethyl]-pyrrol-1-yl}-ethanol
CID 14198553
1-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]pyrrole-2,5-diol
CID 53781153
2-[3-[4-(2-Propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91051361
2-[4-[4-(4-Fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54260256
[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-(3-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90692423
3-[Cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
CID 90694357
1-[3-[4-(5-Fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90695681
1-[3-[4-(5-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol
CID 90696305
1-[3-[4-(5-Fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90713876
3-(Cyclopropylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
CID 90715106
3-(Cyclobutylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
CID 90724070

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3,4,7-tetrol?
The IUPAC name of 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3,4,7-tetrol (CID 91031001) is 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3,4,7-tetrol.
What is the SMILES notation for 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3,4,7-tetrol?
The canonical SMILES for 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3,4,7-tetrol is CC(C)Oc1ccc(F)cc1N1CCN(CCCn2c(O)c3c(c2O)C(O)C=CC3O)CC1.
What is the InChIKey of 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3,4,7-tetrol?
The InChIKey is CQNZEQIWFAROAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O5/c1-15(2)33-20-7-4-16(25)14-17(20)27-12-10-26(11-13-27)8-3-9-28-23(31)21-18(29)5-6-19(30)22(21)24(28)32/h4-7,14-15,18-19,29-32H,3,8-13H2,1-2H3.
What are the key properties of 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3,4,7-tetrol?
2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3,4,7-tetrol has a molecular weight of 461.53 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 8 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]-4,7-dihydroisoindole-1,3,4,7-tetrol is sourced from PubChem (CID 91031001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).