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

C17H20ClFN2O2 — CID 135369013

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2c(F)cccc2Cl)n1CC1CCCCCC1
InChIInChI=1S/C17H20ClFN2O2/c18-14-8-5-9-15(19)13(14)10-16-20-23-17(22)21(16)11-12-6-3-1-2-4-7-12/h5,8-9,12H,1-4,6-7,10-11H2
InChIKeyFFQNRERQRBCISY-UHFFFAOYSA-N
MW338.81 g/mol
LogP4.19
Rot. Bonds4

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

3-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-1,2,4-oxadiazol-5-one (PubChem CID 135369013) has the molecular formula C17H20ClFN2O2 and a molecular weight of 338.81 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-1,2,4-oxadiazol-5-one
PubChem CID135369013
Molecular FormulaC17H20ClFN2O2
Molecular Weight338.81 g/mol
Exact Mass338.12
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2c(F)cccc2Cl)n1CC1CCCCCC1
InChIInChI=1S/C17H20ClFN2O2/c18-14-8-5-9-15(19)13(14)10-16-20-23-17(22)21(16)11-12-6-3-1-2-4-7-12/h5,8-9,12H,1-4,6-7,10-11H2
InChIKeyFFQNRERQRBCISY-UHFFFAOYSA-N
XLogP4.19
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-Chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one
CID 135368836
3-[(2-Chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-thiadiazol-5-one
CID 135368859
4-(2-Bicyclo[2.2.1]heptanylmethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 135369052
3-[(2-Chlorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one
CID 135371039
3-[(2-Chloro-6-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,2,4-oxadiazol-5-one
CID 142465565
3-[(2,4-Dichlorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one
CID 142465585
3-[(2-Chloro-6-fluorophenyl)methyl]-4-[(4,4-difluoro-2-methylpiperidin-1-yl)methyl]-1,2,4-oxadiazol-5-one
CID 172456259
4-But-2-ynyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 135368832
3-[(2-Chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-thiadiazol-5-one
CID 135368833
4-Benzyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 135368835
3-[2-(2-Chloro-6-fluorophenyl)propan-2-yl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 135368839
4-[[2-Chloro-3-(trifluoromethyl)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 135368840

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-1,2,4-oxadiazol-5-one (CID 135369013) is 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-1,2,4-oxadiazol-5-one is O=c1onc(Cc2c(F)cccc2Cl)n1CC1CCCCCC1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-1,2,4-oxadiazol-5-one?
The InChIKey is FFQNRERQRBCISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O2/c18-14-8-5-9-15(19)13(14)10-16-20-23-17(22)21(16)11-12-6-3-1-2-4-7-12/h5,8-9,12H,1-4,6-7,10-11H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-1,2,4-oxadiazol-5-one?
3-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-1,2,4-oxadiazol-5-one has a molecular weight of 338.81 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-4-(cycloheptylmethyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135369013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).