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

C24H32FN3O3 — CID 90784410

IUPAC2-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESCC(C)Oc1cc(F)ccc1N1CCN(CCCn2c(O)c3c(c2O)CC=CC3)CC1
InChIInChI=1S/C24H32FN3O3/c1-17(2)31-22-16-18(25)8-9-21(22)27-14-12-26(13-15-27)10-5-11-28-23(29)19-6-3-4-7-20(19)24(28)30/h3-4,8-9,16-17,29-30H,5-7,10-15H2,1-2H3
InChIKeyJGLYLRUMDPJXGR-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.69
Rot. Bonds7

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

2-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (PubChem CID 90784410) has the molecular formula C24H32FN3O3 and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
PubChem CID90784410
Molecular FormulaC24H32FN3O3
Molecular Weight429.54 g/mol
Exact Mass429.24
IUPAC Name2-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESCC(C)Oc1cc(F)ccc1N1CCN(CCCn2c(O)c3c(c2O)CC=CC3)CC1
InChIInChI=1S/C24H32FN3O3/c1-17(2)31-22-16-18(25)8-9-21(22)27-14-12-26(13-15-27)10-5-11-28-23(29)19-6-3-4-7-20(19)24(28)30/h3-4,8-9,16-17,29-30H,5-7,10-15H2,1-2H3
InChIKeyJGLYLRUMDPJXGR-UHFFFAOYSA-N
XLogP3.69
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
1-[(6-Fluoro-2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol
CID 53852446
6-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 54119898
2-[4-[4-(4-Fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54260256
2-[2-(2,3-Diamino-5-fluorophenoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54268571
1-[(6-Fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol
CID 54285918
1-[1-[(2-Fluorophenyl)methyl]pyrrol-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol
CID 57489122
[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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (CID 90784410) is 2-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is CC(C)Oc1cc(F)ccc1N1CCN(CCCn2c(O)c3c(c2O)CC=CC3)CC1.
What is the InChIKey of 2-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The InChIKey is JGLYLRUMDPJXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O3/c1-17(2)31-22-16-18(25)8-9-21(22)27-14-12-26(13-15-27)10-5-11-28-23(29)19-6-3-4-7-20(19)24(28)30/h3-4,8-9,16-17,29-30H,5-7,10-15H2,1-2H3.
What are the key properties of 2-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
2-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol has a molecular weight of 429.54 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 90784410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).