7-amino-4-(5-fluoro-2-pyridinyl)-6-(3-hydroxy-2,6-dimethylphenyl)-2,3-dihydroisoindol-1-one

C21H18FN3O2 — CID 169320875

IUPAC7-amino-4-(5-fluoro-2-pyridinyl)-6-(3-hydroxy-2,6-dimethylphenyl)-2,3-dihydroisoindol-1-one
SMILESCc1ccc(O)c(C)c1-c1cc(-c2ccc(F)cn2)c2c(c1N)C(=O)NC2
InChIInChI=1S/C21H18FN3O2/c1-10-3-6-17(26)11(2)18(10)14-7-13(16-5-4-12(22)8-24-16)15-9-25-21(27)19(15)20(14)23/h3-8,26H,9,23H2,1-2H3,(H,25,27)
InChIKeyXAGRSVMITZTEJE-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.70
Rot. Bonds2

About 7-amino-4-(5-fluoro-2-pyridinyl)-6-(3-hydroxy-2,6-dimethylphenyl)-2,3-dihydroisoindol-1-one

7-amino-4-(5-fluoro-2-pyridinyl)-6-(3-hydroxy-2,6-dimethylphenyl)-2,3-dihydroisoindol-1-one (PubChem CID 169320875) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is 7-amino-4-(5-fluoro-2-pyridinyl)-6-(3-hydroxy-2,6-dimethylphenyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-amino-4-(5-fluoro-2-pyridinyl)-6-(3-hydroxy-2,6-dimethylphenyl)-2,3-dihydroisoindol-1-one
PubChem CID169320875
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name7-amino-4-(5-fluoro-2-pyridinyl)-6-(3-hydroxy-2,6-dimethylphenyl)-2,3-dihydroisoindol-1-one
SMILESCc1ccc(O)c(C)c1-c1cc(-c2ccc(F)cn2)c2c(c1N)C(=O)NC2
InChIInChI=1S/C21H18FN3O2/c1-10-3-6-17(26)11(2)18(10)14-7-13(16-5-4-12(22)8-24-16)15-9-25-21(27)19(15)20(14)23/h3-8,26H,9,23H2,1-2H3,(H,25,27)
InChIKeyXAGRSVMITZTEJE-UHFFFAOYSA-N
XLogP3.70
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(5-fluoro-2-pyridinyl)-6-(3-hydroxy-2,6-dimethylphenyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 7-amino-4-(5-fluoro-2-pyridinyl)-6-(3-hydroxy-2,6-dimethylphenyl)-2,3-dihydroisoindol-1-one (CID 169320875) is 7-amino-4-(5-fluoro-2-pyridinyl)-6-(3-hydroxy-2,6-dimethylphenyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 7-amino-4-(5-fluoro-2-pyridinyl)-6-(3-hydroxy-2,6-dimethylphenyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-amino-4-(5-fluoro-2-pyridinyl)-6-(3-hydroxy-2,6-dimethylphenyl)-2,3-dihydroisoindol-1-one is Cc1ccc(O)c(C)c1-c1cc(-c2ccc(F)cn2)c2c(c1N)C(=O)NC2.
What is the InChIKey of 7-amino-4-(5-fluoro-2-pyridinyl)-6-(3-hydroxy-2,6-dimethylphenyl)-2,3-dihydroisoindol-1-one?
The InChIKey is XAGRSVMITZTEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-10-3-6-17(26)11(2)18(10)14-7-13(16-5-4-12(22)8-24-16)15-9-25-21(27)19(15)20(14)23/h3-8,26H,9,23H2,1-2H3,(H,25,27).
What are the key properties of 7-amino-4-(5-fluoro-2-pyridinyl)-6-(3-hydroxy-2,6-dimethylphenyl)-2,3-dihydroisoindol-1-one?
7-amino-4-(5-fluoro-2-pyridinyl)-6-(3-hydroxy-2,6-dimethylphenyl)-2,3-dihydroisoindol-1-one has a molecular weight of 363.39 g/mol, XLogP of 3.70, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(5-fluoro-2-pyridinyl)-6-(3-hydroxy-2,6-dimethylphenyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 169320875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).