2-[3-[4-(5-fluoro-2-hydroxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol

C21H28FN3O6 — CID 90809446

IUPAC2-[3-[4-(5-fluoro-2-hydroxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol
SMILESOc1ccc(F)cc1N1CCN(CC(O)Cn2c(O)c3c(c2O)CC(O)C(O)C3)CC1
InChIInChI=1S/C21H28FN3O6/c22-12-1-2-17(27)16(7-12)24-5-3-23(4-6-24)10-13(26)11-25-20(30)14-8-18(28)19(29)9-15(14)21(25)31/h1-2,7,13,18-19,26-31H,3-6,8-11H2
InChIKeyUXLYARLQVDTXOM-UHFFFAOYSA-N
MW437.47 g/mol
LogP-0.25
Rot. Bonds5

About 2-[3-[4-(5-fluoro-2-hydroxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol

2-[3-[4-(5-fluoro-2-hydroxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol (PubChem CID 90809446) has the molecular formula C21H28FN3O6 and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-[3-[4-(5-fluoro-2-hydroxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol.

Molecular Properties

Compound Name2-[3-[4-(5-fluoro-2-hydroxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol
PubChem CID90809446
Molecular FormulaC21H28FN3O6
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name2-[3-[4-(5-fluoro-2-hydroxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol
SMILESOc1ccc(F)cc1N1CCN(CC(O)Cn2c(O)c3c(c2O)CC(O)C(O)C3)CC1
InChIInChI=1S/C21H28FN3O6/c22-12-1-2-17(27)16(7-12)24-5-3-23(4-6-24)10-13(26)11-25-20(30)14-8-18(28)19(29)9-15(14)21(25)31/h1-2,7,13,18-19,26-31H,3-6,8-11H2
InChIKeyUXLYARLQVDTXOM-UHFFFAOYSA-N
XLogP-0.25
TPSA132.79 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 5-0.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(5-fluoro-2-hydroxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol?
The IUPAC name of 2-[3-[4-(5-fluoro-2-hydroxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol (CID 90809446) is 2-[3-[4-(5-fluoro-2-hydroxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol.
What is the SMILES notation for 2-[3-[4-(5-fluoro-2-hydroxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol?
The canonical SMILES for 2-[3-[4-(5-fluoro-2-hydroxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol is Oc1ccc(F)cc1N1CCN(CC(O)Cn2c(O)c3c(c2O)CC(O)C(O)C3)CC1.
What is the InChIKey of 2-[3-[4-(5-fluoro-2-hydroxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol?
The InChIKey is UXLYARLQVDTXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O6/c22-12-1-2-17(27)16(7-12)24-5-3-23(4-6-24)10-13(26)11-25-20(30)14-8-18(28)19(29)9-15(14)21(25)31/h1-2,7,13,18-19,26-31H,3-6,8-11H2.
What are the key properties of 2-[3-[4-(5-fluoro-2-hydroxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol?
2-[3-[4-(5-fluoro-2-hydroxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol has a molecular weight of 437.47 g/mol, XLogP of -0.25, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(5-fluoro-2-hydroxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol is sourced from PubChem (CID 90809446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).