4-(2-bicyclo[2.2.1]heptanylmethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one

C17H18ClFN2O2 — CID 135369052

IUPAC4-(2-bicyclo[2.2.1]heptanylmethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2c(F)cccc2Cl)n1CC1CC2CCC1C2
InChIInChI=1S/C17H18ClFN2O2/c18-14-2-1-3-15(19)13(14)8-16-20-23-17(22)21(16)9-12-7-10-4-5-11(12)6-10/h1-3,10-12H,4-9H2
InChIKeyLKFIMKCNAQXADF-UHFFFAOYSA-N
MW336.79 g/mol
LogP3.66
Rot. Bonds4

About 4-(2-bicyclo[2.2.1]heptanylmethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one

4-(2-bicyclo[2.2.1]heptanylmethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 135369052) has the molecular formula C17H18ClFN2O2 and a molecular weight of 336.79 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanylmethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylmethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID135369052
Molecular FormulaC17H18ClFN2O2
Molecular Weight336.79 g/mol
Exact Mass336.10
IUPAC Name4-(2-bicyclo[2.2.1]heptanylmethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2c(F)cccc2Cl)n1CC1CC2CCC1C2
InChIInChI=1S/C17H18ClFN2O2/c18-14-2-1-3-15(19)13(14)8-16-20-23-17(22)21(16)9-12-7-10-4-5-11(12)6-10/h1-3,10-12H,4-9H2
InChIKeyLKFIMKCNAQXADF-UHFFFAOYSA-N
XLogP3.66
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one (CID 135369052) is 4-(2-bicyclo[2.2.1]heptanylmethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylmethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylmethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one is O=c1onc(Cc2c(F)cccc2Cl)n1CC1CC2CCC1C2.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylmethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is LKFIMKCNAQXADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O2/c18-14-2-1-3-15(19)13(14)8-16-20-23-17(22)21(16)9-12-7-10-4-5-11(12)6-10/h1-3,10-12H,4-9H2.
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylmethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
4-(2-bicyclo[2.2.1]heptanylmethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 336.79 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanylmethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135369052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).