7-chloro-5-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-2-[(4,4-difluorocyclohexyl)methyl]isoindol-1-ol

C18H17Cl2F2N3O2 — CID 90927434

IUPAC7-chloro-5-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-2-[(4,4-difluorocyclohexyl)methyl]isoindol-1-ol
SMILESOc1c2c(Cl)cc(-c3noc(CCl)n3)cc2cn1CC1CCC(F)(F)CC1
InChIInChI=1S/C18H17Cl2F2N3O2/c19-7-14-23-16(24-27-14)11-5-12-9-25(17(26)15(12)13(20)6-11)8-10-1-3-18(21,22)4-2-10/h5-6,9-10,26H,1-4,7-8H2
InChIKeyHXVIMGNRWZLUIL-UHFFFAOYSA-N
MW416.26 g/mol
LogP5.61
Rot. Bonds4

About 7-chloro-5-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-2-[(4,4-difluorocyclohexyl)methyl]isoindol-1-ol

7-chloro-5-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-2-[(4,4-difluorocyclohexyl)methyl]isoindol-1-ol (PubChem CID 90927434) has the molecular formula C18H17Cl2F2N3O2 and a molecular weight of 416.26 g/mol. Its IUPAC name is 7-chloro-5-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-2-[(4,4-difluorocyclohexyl)methyl]isoindol-1-ol.

Molecular Properties

Compound Name7-chloro-5-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-2-[(4,4-difluorocyclohexyl)methyl]isoindol-1-ol
PubChem CID90927434
Molecular FormulaC18H17Cl2F2N3O2
Molecular Weight416.26 g/mol
Exact Mass415.07
IUPAC Name7-chloro-5-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-2-[(4,4-difluorocyclohexyl)methyl]isoindol-1-ol
SMILESOc1c2c(Cl)cc(-c3noc(CCl)n3)cc2cn1CC1CCC(F)(F)CC1
InChIInChI=1S/C18H17Cl2F2N3O2/c19-7-14-23-16(24-27-14)11-5-12-9-25(17(26)15(12)13(20)6-11)8-10-1-3-18(21,22)4-2-10/h5-6,9-10,26H,1-4,7-8H2
InChIKeyHXVIMGNRWZLUIL-UHFFFAOYSA-N
XLogP5.61
TPSA64.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.26
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-chloro-2-[(4-chlorophenyl)methyl]-5-[5-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]isoindol-1-ol
CID 90698419
4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 63845084
5-(chloromethyl)-3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole
CID 137213742
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 81491862
3-(3-chloro-4-fluorophenyl)-5-(3-chloropropyl)-1,2,4-oxadiazole
CID 63092416
[3-[5-chloro-6-(4-fluoro-1-methylpiperidin-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methanol
CID 131969619
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 81492497
N-[3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 21358511
3-[5-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]phenol
CID 62505666
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline
CID 115112709
3-(3-chloro-4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63092587
4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 63092250

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-2-[(4,4-difluorocyclohexyl)methyl]isoindol-1-ol?
The IUPAC name of 7-chloro-5-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-2-[(4,4-difluorocyclohexyl)methyl]isoindol-1-ol (CID 90927434) is 7-chloro-5-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-2-[(4,4-difluorocyclohexyl)methyl]isoindol-1-ol.
What is the SMILES notation for 7-chloro-5-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-2-[(4,4-difluorocyclohexyl)methyl]isoindol-1-ol?
The canonical SMILES for 7-chloro-5-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-2-[(4,4-difluorocyclohexyl)methyl]isoindol-1-ol is Oc1c2c(Cl)cc(-c3noc(CCl)n3)cc2cn1CC1CCC(F)(F)CC1.
What is the InChIKey of 7-chloro-5-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-2-[(4,4-difluorocyclohexyl)methyl]isoindol-1-ol?
The InChIKey is HXVIMGNRWZLUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F2N3O2/c19-7-14-23-16(24-27-14)11-5-12-9-25(17(26)15(12)13(20)6-11)8-10-1-3-18(21,22)4-2-10/h5-6,9-10,26H,1-4,7-8H2.
What are the key properties of 7-chloro-5-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-2-[(4,4-difluorocyclohexyl)methyl]isoindol-1-ol?
7-chloro-5-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-2-[(4,4-difluorocyclohexyl)methyl]isoindol-1-ol has a molecular weight of 416.26 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-2-[(4,4-difluorocyclohexyl)methyl]isoindol-1-ol is sourced from PubChem (CID 90927434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).