2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid

C22H19FN4O5 — CID 54273165

IUPAC2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1-n1nnc2cc(F)c(N3C(=O)C4CCCCC4C3=O)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/h3-4,7-10,12-13H,1-2,5-6,11H2,(H,28,29)
InChIKeyRLOZSSOQYNGCLP-UHFFFAOYSA-N
MW438.42 g/mol
LogP2.70
Rot. Bonds5

About 2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid

2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid (PubChem CID 54273165) has the molecular formula C22H19FN4O5 and a molecular weight of 438.42 g/mol. Its IUPAC name is 2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid
PubChem CID54273165
Molecular FormulaC22H19FN4O5
Molecular Weight438.42 g/mol
Exact Mass438.13
IUPAC Name2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1-n1nnc2cc(F)c(N3C(=O)C4CCCCC4C3=O)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/h3-4,7-10,12-13H,1-2,5-6,11H2,(H,28,29)
InChIKeyRLOZSSOQYNGCLP-UHFFFAOYSA-N
XLogP2.70
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-fluoro-1-(o-methoxyphenyl)-1H-benzotriazol-6-yl]-1-cyclohexene-1,2-dicarboximide
CID 15346068
2-[6-Fluoro-3-(2-hydroxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 19430912
2-[6-Fluoro-3-(4-methoxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 19430915
2-[6-Fluoro-3-(2-methoxyphenyl)benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 19430916
2-[6-Fluoro-3-[4-(trifluoromethoxy)phenyl]benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 19430918
Methyl 2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate
CID 54484629
Methyl 2-[4-[6-(1,3-dioxoisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate
CID 57176883
Methyl 2-[4-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate
CID 67736682
Methyl 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetate
CID 135984115
2-[2-[6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid
CID 135984381
Methyl 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate
CID 136056363
Methyl 3-[2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate
CID 102121388

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid (CID 54273165) is 2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid is O=C(O)COc1ccccc1-n1nnc2cc(F)c(N3C(=O)C4CCCCC4C3=O)cc21.
What is the InChIKey of 2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid?
The InChIKey is RLOZSSOQYNGCLP-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/h3-4,7-10,12-13H,1-2,5-6,11H2,(H,28,29).
What are the key properties of 2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid?
2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid has a molecular weight of 438.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 54273165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).