2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid

C22H19FN4O5 — CID 135984381

IUPAC2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1-n1nnc2cc(F)c(-n3c(O)c4c(c3O)CCCC4)cc21
InChIInChI=1S/C22H19FN4O5/c23-14-9-15-18(10-17(14)26-21(30)12-5-1-2-6-13(12)22(26)31)27(25-24-15)16-7-3-4-8-19(16)32-11-20(28)29/h3-4,7-10,30-31H,1-2,5-6,11H2,(H,28,29)
InChIKeyLIAHZTNHQOKGJE-UHFFFAOYSA-N
MW438.42 g/mol
LogP3.10
Rot. Bonds5

About 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid

2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid (PubChem CID 135984381) has the molecular formula C22H19FN4O5 and a molecular weight of 438.42 g/mol. Its IUPAC name is 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid
PubChem CID135984381
Molecular FormulaC22H19FN4O5
Molecular Weight438.42 g/mol
Exact Mass438.13
IUPAC Name2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1-n1nnc2cc(F)c(-n3c(O)c4c(c3O)CCCC4)cc21
InChIInChI=1S/C22H19FN4O5/c23-14-9-15-18(10-17(14)26-21(30)12-5-1-2-6-13(12)22(26)31)27(25-24-15)16-7-3-4-8-19(16)32-11-20(28)29/h3-4,7-10,30-31H,1-2,5-6,11H2,(H,28,29)
InChIKeyLIAHZTNHQOKGJE-UHFFFAOYSA-N
XLogP3.10
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid (CID 135984381) is 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid is O=C(O)COc1ccccc1-n1nnc2cc(F)c(-n3c(O)c4c(c3O)CCCC4)cc21.
What is the InChIKey of 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid?
The InChIKey is LIAHZTNHQOKGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O5/c23-14-9-15-18(10-17(14)26-21(30)12-5-1-2-6-13(12)22(26)31)27(25-24-15)16-7-3-4-8-19(16)32-11-20(28)29/h3-4,7-10,30-31H,1-2,5-6,11H2,(H,28,29).
What are the key properties of 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid?
2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid has a molecular weight of 438.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 135984381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).