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

C21H25F2N3O2 — CID 91146687

IUPAC2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCN1CCN(c3ccc(F)cc3F)CC1)CC=CC2
InChIInChI=1S/C21H25F2N3O2/c22-15-6-7-19(18(23)14-15)25-12-10-24(11-13-25)8-3-9-26-20(27)16-4-1-2-5-17(16)21(26)28/h1-2,6-7,14,27-28H,3-5,8-13H2
InChIKeyLQOZFRORHALBAI-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.04
Rot. Bonds5

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

2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (PubChem CID 91146687) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
PubChem CID91146687
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Name2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCN1CCN(c3ccc(F)cc3F)CC1)CC=CC2
InChIInChI=1S/C21H25F2N3O2/c22-15-6-7-19(18(23)14-15)25-12-10-24(11-13-25)8-3-9-26-20(27)16-4-1-2-5-17(16)21(26)28/h1-2,6-7,14,27-28H,3-5,8-13H2
InChIKeyLQOZFRORHALBAI-UHFFFAOYSA-N
XLogP3.04
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-Phenylpiperazin-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol
CID 90930226
3-[2-(Trifluoromethyl)phenyl]-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 90940790
1-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-diol
CID 91433845
2-[2-[4-(2-Fluorophenyl)piperazin-1-yl]ethyl]-4,6-dimethylidene-5-phenylpyrrolo[3,4-c]pyrrole-1,3-diol
CID 91525659
2-(2-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123175013
2-(2,5-Dihydroxypyrrol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 123426733
2-(4-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123536853
2-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53667579
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,12-triene-3,5-diol
CID 53723456
1-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 53740704
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 53774871
2-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53783555

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (CID 91146687) is 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is Oc1c2c(c(O)n1CCCN1CCN(c3ccc(F)cc3F)CC1)CC=CC2.
What is the InChIKey of 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The InChIKey is LQOZFRORHALBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c22-15-6-7-19(18(23)14-15)25-12-10-24(11-13-25)8-3-9-26-20(27)16-4-1-2-5-17(16)21(26)28/h1-2,6-7,14,27-28H,3-5,8-13H2.
What are the key properties of 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol has a molecular weight of 389.45 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 91146687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).