1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol

C16H18ClFN2O — CID 134368005

IUPAC1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol
SMILESOC(c1c(F)c(Cl)cc2cn[nH]c12)C12CCC(CC1)CC2
InChIInChI=1S/C16H18ClFN2O/c17-11-7-10-8-19-20-14(10)12(13(11)18)15(21)16-4-1-9(2-5-16)3-6-16/h7-9,15,21H,1-6H2,(H,19,20)
InChIKeyLRLUSNPDBSTKOY-UHFFFAOYSA-N
MW308.78 g/mol
LogP4.36
Rot. Bonds2

About 1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol

1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol (PubChem CID 134368005) has the molecular formula C16H18ClFN2O and a molecular weight of 308.78 g/mol. Its IUPAC name is 1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol.

Molecular Properties

Compound Name1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol
PubChem CID134368005
Molecular FormulaC16H18ClFN2O
Molecular Weight308.78 g/mol
Exact Mass308.11
IUPAC Name1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol
SMILESOC(c1c(F)c(Cl)cc2cn[nH]c12)C12CCC(CC1)CC2
InChIInChI=1S/C16H18ClFN2O/c17-11-7-10-8-19-20-14(10)12(13(11)18)15(21)16-4-1-9(2-5-16)3-6-16/h7-9,15,21H,1-6H2,(H,19,20)
InChIKeyLRLUSNPDBSTKOY-UHFFFAOYSA-N
XLogP4.36
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol?
The IUPAC name of 1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol (CID 134368005) is 1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol.
What is the SMILES notation for 1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol?
The canonical SMILES for 1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol is OC(c1c(F)c(Cl)cc2cn[nH]c12)C12CCC(CC1)CC2.
What is the InChIKey of 1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol?
The InChIKey is LRLUSNPDBSTKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O/c17-11-7-10-8-19-20-14(10)12(13(11)18)15(21)16-4-1-9(2-5-16)3-6-16/h7-9,15,21H,1-6H2,(H,19,20).
What are the key properties of 1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol?
1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol has a molecular weight of 308.78 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[2.2.2]octanyl-(5-chloro-6-fluoro-1H-indazol-7-yl)methanol is sourced from PubChem (CID 134368005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).