3-[[4-[5-(3-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one

C23H24FN5O3 — CID 123783836

IUPAC3-[[4-[5-(3-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
SMILESCOc1ccc2c(c1)n(CC1CCC(c3nnc(-c4ccncc4F)o3)CC1)c(=O)n2C
InChIInChI=1S/C23H24FN5O3/c1-28-19-8-7-16(31-2)11-20(19)29(23(28)30)13-14-3-5-15(6-4-14)21-26-27-22(32-21)17-9-10-25-12-18(17)24/h7-12,14-15H,3-6,13H2,1-2H3
InChIKeyWYWLNEVUTVIQFN-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.91
Rot. Bonds5

About 3-[[4-[5-(3-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one

3-[[4-[5-(3-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one (PubChem CID 123783836) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is 3-[[4-[5-(3-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name3-[[4-[5-(3-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
PubChem CID123783836
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Name3-[[4-[5-(3-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
SMILESCOc1ccc2c(c1)n(CC1CCC(c3nnc(-c4ccncc4F)o3)CC1)c(=O)n2C
InChIInChI=1S/C23H24FN5O3/c1-28-19-8-7-16(31-2)11-20(19)29(23(28)30)13-14-3-5-15(6-4-14)21-26-27-22(32-21)17-9-10-25-12-18(17)24/h7-12,14-15H,3-6,13H2,1-2H3
InChIKeyWYWLNEVUTVIQFN-UHFFFAOYSA-N
XLogP3.91
TPSA87.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(3-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
The IUPAC name of 3-[[4-[5-(3-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one (CID 123783836) is 3-[[4-[5-(3-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one.
What is the SMILES notation for 3-[[4-[5-(3-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
The canonical SMILES for 3-[[4-[5-(3-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one is COc1ccc2c(c1)n(CC1CCC(c3nnc(-c4ccncc4F)o3)CC1)c(=O)n2C.
What is the InChIKey of 3-[[4-[5-(3-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
The InChIKey is WYWLNEVUTVIQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-28-19-8-7-16(31-2)11-20(19)29(23(28)30)13-14-3-5-15(6-4-14)21-26-27-22(32-21)17-9-10-25-12-18(17)24/h7-12,14-15H,3-6,13H2,1-2H3.
What are the key properties of 3-[[4-[5-(3-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
3-[[4-[5-(3-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one has a molecular weight of 437.48 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(3-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one is sourced from PubChem (CID 123783836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).