2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol

C22H28FN3O3 — CID 91025255

IUPAC2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESCOc1ccc(F)cc1N1CCN(CCCn2c(O)c3c(c2O)CC=CC3)CC1
InChIInChI=1S/C22H28FN3O3/c1-29-20-8-7-16(23)15-19(20)25-13-11-24(12-14-25)9-4-10-26-21(27)17-5-2-3-6-18(17)22(26)28/h2-3,7-8,15,27-28H,4-6,9-14H2,1H3
InChIKeyWTYXXJYKDCAEQD-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.91
Rot. Bonds6

About 2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol

2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (PubChem CID 91025255) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is 2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
PubChem CID91025255
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESCOc1ccc(F)cc1N1CCN(CCCn2c(O)c3c(c2O)CC=CC3)CC1
InChIInChI=1S/C22H28FN3O3/c1-29-20-8-7-16(23)15-19(20)25-13-11-24(12-14-25)9-4-10-26-21(27)17-5-2-3-6-18(17)22(26)28/h2-3,7-8,15,27-28H,4-6,9-14H2,1H3
InChIKeyWTYXXJYKDCAEQD-UHFFFAOYSA-N
XLogP2.91
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (CID 91025255) is 2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is COc1ccc(F)cc1N1CCN(CCCn2c(O)c3c(c2O)CC=CC3)CC1.
What is the InChIKey of 2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The InChIKey is WTYXXJYKDCAEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-29-20-8-7-16(23)15-19(20)25-13-11-24(12-14-25)9-4-10-26-21(27)17-5-2-3-6-18(17)22(26)28/h2-3,7-8,15,27-28H,4-6,9-14H2,1H3.
What are the key properties of 2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol has a molecular weight of 401.48 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 91025255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).