5-(azetidin-1-yl)-2-(2-fluoro-5-methoxy-3,4-dimethylphenyl)-1-(oxetan-3-yl)benzimidazole

C22H24FN3O2 — CID 170036247

IUPAC5-(azetidin-1-yl)-2-(2-fluoro-5-methoxy-3,4-dimethylphenyl)-1-(oxetan-3-yl)benzimidazole
SMILESCOc1cc(-c2nc3cc(N4CCC4)ccc3n2C2COC2)c(F)c(C)c1C
InChIInChI=1S/C22H24FN3O2/c1-13-14(2)21(23)17(10-20(13)27-3)22-24-18-9-15(25-7-4-8-25)5-6-19(18)26(22)16-11-28-12-16/h5-6,9-10,16H,4,7-8,11-12H2,1-3H3
InChIKeyBUHYCKMVAAFWKQ-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.25
Rot. Bonds4

About 5-(azetidin-1-yl)-2-(2-fluoro-5-methoxy-3,4-dimethylphenyl)-1-(oxetan-3-yl)benzimidazole

5-(azetidin-1-yl)-2-(2-fluoro-5-methoxy-3,4-dimethylphenyl)-1-(oxetan-3-yl)benzimidazole (PubChem CID 170036247) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is 5-(azetidin-1-yl)-2-(2-fluoro-5-methoxy-3,4-dimethylphenyl)-1-(oxetan-3-yl)benzimidazole.

Molecular Properties

Compound Name5-(azetidin-1-yl)-2-(2-fluoro-5-methoxy-3,4-dimethylphenyl)-1-(oxetan-3-yl)benzimidazole
PubChem CID170036247
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name5-(azetidin-1-yl)-2-(2-fluoro-5-methoxy-3,4-dimethylphenyl)-1-(oxetan-3-yl)benzimidazole
SMILESCOc1cc(-c2nc3cc(N4CCC4)ccc3n2C2COC2)c(F)c(C)c1C
InChIInChI=1S/C22H24FN3O2/c1-13-14(2)21(23)17(10-20(13)27-3)22-24-18-9-15(25-7-4-8-25)5-6-19(18)26(22)16-11-28-12-16/h5-6,9-10,16H,4,7-8,11-12H2,1-3H3
InChIKeyBUHYCKMVAAFWKQ-UHFFFAOYSA-N
XLogP4.25
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-1-yl)-2-(2-fluoro-5-methoxy-3,4-dimethylphenyl)-1-(oxetan-3-yl)benzimidazole?
The IUPAC name of 5-(azetidin-1-yl)-2-(2-fluoro-5-methoxy-3,4-dimethylphenyl)-1-(oxetan-3-yl)benzimidazole (CID 170036247) is 5-(azetidin-1-yl)-2-(2-fluoro-5-methoxy-3,4-dimethylphenyl)-1-(oxetan-3-yl)benzimidazole.
What is the SMILES notation for 5-(azetidin-1-yl)-2-(2-fluoro-5-methoxy-3,4-dimethylphenyl)-1-(oxetan-3-yl)benzimidazole?
The canonical SMILES for 5-(azetidin-1-yl)-2-(2-fluoro-5-methoxy-3,4-dimethylphenyl)-1-(oxetan-3-yl)benzimidazole is COc1cc(-c2nc3cc(N4CCC4)ccc3n2C2COC2)c(F)c(C)c1C.
What is the InChIKey of 5-(azetidin-1-yl)-2-(2-fluoro-5-methoxy-3,4-dimethylphenyl)-1-(oxetan-3-yl)benzimidazole?
The InChIKey is BUHYCKMVAAFWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-13-14(2)21(23)17(10-20(13)27-3)22-24-18-9-15(25-7-4-8-25)5-6-19(18)26(22)16-11-28-12-16/h5-6,9-10,16H,4,7-8,11-12H2,1-3H3.
What are the key properties of 5-(azetidin-1-yl)-2-(2-fluoro-5-methoxy-3,4-dimethylphenyl)-1-(oxetan-3-yl)benzimidazole?
5-(azetidin-1-yl)-2-(2-fluoro-5-methoxy-3,4-dimethylphenyl)-1-(oxetan-3-yl)benzimidazole has a molecular weight of 381.45 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-1-yl)-2-(2-fluoro-5-methoxy-3,4-dimethylphenyl)-1-(oxetan-3-yl)benzimidazole is sourced from PubChem (CID 170036247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).