[1-(2,5-dimethylphenyl)benzimidazol-5-yl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone

C21H21N3O2 — CID 136548889

IUPAC[1-(2,5-dimethylphenyl)benzimidazol-5-yl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone
SMILESCc1ccc(C)c(-n2cnc3cc(C(=O)N4C5COCC4C5)ccc32)c1
InChIInChI=1S/C21H21N3O2/c1-13-3-4-14(2)20(7-13)23-12-22-18-8-15(5-6-19(18)23)21(25)24-16-9-17(24)11-26-10-16/h3-8,12,16-17H,9-11H2,1-2H3
InChIKeyUTNPGSKTEDYQDY-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.26
Rot. Bonds2

About [1-(2,5-dimethylphenyl)benzimidazol-5-yl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone

[1-(2,5-dimethylphenyl)benzimidazol-5-yl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone (PubChem CID 136548889) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is [1-(2,5-dimethylphenyl)benzimidazol-5-yl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone.

Molecular Properties

Compound Name[1-(2,5-dimethylphenyl)benzimidazol-5-yl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone
PubChem CID136548889
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name[1-(2,5-dimethylphenyl)benzimidazol-5-yl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone
SMILESCc1ccc(C)c(-n2cnc3cc(C(=O)N4C5COCC4C5)ccc32)c1
InChIInChI=1S/C21H21N3O2/c1-13-3-4-14(2)20(7-13)23-12-22-18-8-15(5-6-19(18)23)21(25)24-16-9-17(24)11-26-10-16/h3-8,12,16-17H,9-11H2,1-2H3
InChIKeyUTNPGSKTEDYQDY-UHFFFAOYSA-N
XLogP3.26
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethylphenyl)benzimidazol-5-yl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone?
The IUPAC name of [1-(2,5-dimethylphenyl)benzimidazol-5-yl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone (CID 136548889) is [1-(2,5-dimethylphenyl)benzimidazol-5-yl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone.
What is the SMILES notation for [1-(2,5-dimethylphenyl)benzimidazol-5-yl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone?
The canonical SMILES for [1-(2,5-dimethylphenyl)benzimidazol-5-yl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone is Cc1ccc(C)c(-n2cnc3cc(C(=O)N4C5COCC4C5)ccc32)c1.
What is the InChIKey of [1-(2,5-dimethylphenyl)benzimidazol-5-yl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone?
The InChIKey is UTNPGSKTEDYQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-13-3-4-14(2)20(7-13)23-12-22-18-8-15(5-6-19(18)23)21(25)24-16-9-17(24)11-26-10-16/h3-8,12,16-17H,9-11H2,1-2H3.
What are the key properties of [1-(2,5-dimethylphenyl)benzimidazol-5-yl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone?
[1-(2,5-dimethylphenyl)benzimidazol-5-yl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone has a molecular weight of 347.42 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethylphenyl)benzimidazol-5-yl]-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)methanone is sourced from PubChem (CID 136548889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).