2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-difluoro-4,5,6,7-tetrahydroisoindole-1,3-diol

C26H34F3N3O3 — CID 90901251

IUPAC2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-difluoro-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCN1CCN(c3cc(F)ccc3OC3CCCC3)CC1)CC(F)C(F)C2
InChIInChI=1S/C26H34F3N3O3/c27-17-6-7-24(35-18-4-1-2-5-18)23(14-17)31-12-10-30(11-13-31)8-3-9-32-25(33)19-15-21(28)22(29)16-20(19)26(32)34/h6-7,14,18,21-22,33-34H,1-5,8-13,15-16H2
InChIKeyZYWQOAQDRWNZCL-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.35
Rot. Bonds7

About 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-difluoro-4,5,6,7-tetrahydroisoindole-1,3-diol

2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-difluoro-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 90901251) has the molecular formula C26H34F3N3O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-difluoro-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-difluoro-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID90901251
Molecular FormulaC26H34F3N3O3
Molecular Weight493.57 g/mol
Exact Mass493.26
IUPAC Name2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-difluoro-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCN1CCN(c3cc(F)ccc3OC3CCCC3)CC1)CC(F)C(F)C2
InChIInChI=1S/C26H34F3N3O3/c27-17-6-7-24(35-18-4-1-2-5-18)23(14-17)31-12-10-30(11-13-31)8-3-9-32-25(33)19-15-21(28)22(29)16-20(19)26(32)34/h6-7,14,18,21-22,33-34H,1-5,8-13,15-16H2
InChIKeyZYWQOAQDRWNZCL-UHFFFAOYSA-N
XLogP4.35
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[2-(2,3-Diamino-5-fluorophenoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54268571
[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
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-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol
CID 90696305
1-[3-[4-(2-Propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol
CID 90728608
1-[3-[4-(2-Cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-[(cyclopropylamino)methyl]pyrrole-2,5-diol
CID 90729601
2-[3-[4-(2-Cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90755399
2-[3-[4-[2-(2,2,3,3-Tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90769828
[2-[3-[4-(5-Fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate
CID 90779475
2-[3-[4-(4-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 90784410

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-difluoro-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-difluoro-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 90901251) is 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-difluoro-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-difluoro-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-difluoro-4,5,6,7-tetrahydroisoindole-1,3-diol is Oc1c2c(c(O)n1CCCN1CCN(c3cc(F)ccc3OC3CCCC3)CC1)CC(F)C(F)C2.
What is the InChIKey of 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-difluoro-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is ZYWQOAQDRWNZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O3/c27-17-6-7-24(35-18-4-1-2-5-18)23(14-17)31-12-10-30(11-13-31)8-3-9-32-25(33)19-15-21(28)22(29)16-20(19)26(32)34/h6-7,14,18,21-22,33-34H,1-5,8-13,15-16H2.
What are the key properties of 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-difluoro-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-difluoro-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 493.57 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-difluoro-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 90901251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).