6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one

C17H13FN4O2 — CID 50806792

IUPAC6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(-c3noc(Cc4ccc(F)cc4)n3)ccc21
InChIInChI=1S/C17H13FN4O2/c1-22-14-7-4-11(9-13(14)19-17(22)23)16-20-15(24-21-16)8-10-2-5-12(18)6-3-10/h2-7,9H,8H2,1H3,(H,19,23)
InChIKeyTYQBKHNLMNOTQC-UHFFFAOYSA-N
MW324.32 g/mol
LogP2.65
Rot. Bonds3

About 6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one

6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one (PubChem CID 50806792) has the molecular formula C17H13FN4O2 and a molecular weight of 324.32 g/mol. Its IUPAC name is 6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one
PubChem CID50806792
Molecular FormulaC17H13FN4O2
Molecular Weight324.32 g/mol
Exact Mass324.10
IUPAC Name6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(-c3noc(Cc4ccc(F)cc4)n3)ccc21
InChIInChI=1S/C17H13FN4O2/c1-22-14-7-4-11(9-13(14)19-17(22)23)16-20-15(24-21-16)8-10-2-5-12(18)6-3-10/h2-7,9H,8H2,1H3,(H,19,23)
InChIKeyTYQBKHNLMNOTQC-UHFFFAOYSA-N
XLogP2.65
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one?
The IUPAC name of 6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one (CID 50806792) is 6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2cc(-c3noc(Cc4ccc(F)cc4)n3)ccc21.
What is the InChIKey of 6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one?
The InChIKey is TYQBKHNLMNOTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O2/c1-22-14-7-4-11(9-13(14)19-17(22)23)16-20-15(24-21-16)8-10-2-5-12(18)6-3-10/h2-7,9H,8H2,1H3,(H,19,23).
What are the key properties of 6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one?
6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one has a molecular weight of 324.32 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 50806792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).