6-(5-chloro-1H-indazol-7-yl)-1,1,3,3-tetramethyl-2-oxaspiro[3.3]heptan-6-ol

C17H21ClN2O2 — CID 134410256

IUPAC6-(5-chloro-1H-indazol-7-yl)-1,1,3,3-tetramethyl-2-oxaspiro[3.3]heptan-6-ol
SMILESCC1(C)OC(C)(C)C12CC(O)(c1cc(Cl)cc3cn[nH]c13)C2
InChIInChI=1S/C17H21ClN2O2/c1-14(2)17(15(3,4)22-14)8-16(21,9-17)12-6-11(18)5-10-7-19-20-13(10)12/h5-7,21H,8-9H2,1-4H3,(H,19,20)
InChIKeyZXUBBZUZOXUAFI-UHFFFAOYSA-N
MW320.82 g/mol
LogP3.77
Rot. Bonds1

About 6-(5-chloro-1H-indazol-7-yl)-1,1,3,3-tetramethyl-2-oxaspiro[3.3]heptan-6-ol

6-(5-chloro-1H-indazol-7-yl)-1,1,3,3-tetramethyl-2-oxaspiro[3.3]heptan-6-ol (PubChem CID 134410256) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 6-(5-chloro-1H-indazol-7-yl)-1,1,3,3-tetramethyl-2-oxaspiro[3.3]heptan-6-ol.

Molecular Properties

Compound Name6-(5-chloro-1H-indazol-7-yl)-1,1,3,3-tetramethyl-2-oxaspiro[3.3]heptan-6-ol
PubChem CID134410256
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name6-(5-chloro-1H-indazol-7-yl)-1,1,3,3-tetramethyl-2-oxaspiro[3.3]heptan-6-ol
SMILESCC1(C)OC(C)(C)C12CC(O)(c1cc(Cl)cc3cn[nH]c13)C2
InChIInChI=1S/C17H21ClN2O2/c1-14(2)17(15(3,4)22-14)8-16(21,9-17)12-6-11(18)5-10-7-19-20-13(10)12/h5-7,21H,8-9H2,1-4H3,(H,19,20)
InChIKeyZXUBBZUZOXUAFI-UHFFFAOYSA-N
XLogP3.77
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-1H-indazol-7-yl)-1,1,3,3-tetramethyl-2-oxaspiro[3.3]heptan-6-ol?
The IUPAC name of 6-(5-chloro-1H-indazol-7-yl)-1,1,3,3-tetramethyl-2-oxaspiro[3.3]heptan-6-ol (CID 134410256) is 6-(5-chloro-1H-indazol-7-yl)-1,1,3,3-tetramethyl-2-oxaspiro[3.3]heptan-6-ol.
What is the SMILES notation for 6-(5-chloro-1H-indazol-7-yl)-1,1,3,3-tetramethyl-2-oxaspiro[3.3]heptan-6-ol?
The canonical SMILES for 6-(5-chloro-1H-indazol-7-yl)-1,1,3,3-tetramethyl-2-oxaspiro[3.3]heptan-6-ol is CC1(C)OC(C)(C)C12CC(O)(c1cc(Cl)cc3cn[nH]c13)C2.
What is the InChIKey of 6-(5-chloro-1H-indazol-7-yl)-1,1,3,3-tetramethyl-2-oxaspiro[3.3]heptan-6-ol?
The InChIKey is ZXUBBZUZOXUAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-14(2)17(15(3,4)22-14)8-16(21,9-17)12-6-11(18)5-10-7-19-20-13(10)12/h5-7,21H,8-9H2,1-4H3,(H,19,20).
What are the key properties of 6-(5-chloro-1H-indazol-7-yl)-1,1,3,3-tetramethyl-2-oxaspiro[3.3]heptan-6-ol?
6-(5-chloro-1H-indazol-7-yl)-1,1,3,3-tetramethyl-2-oxaspiro[3.3]heptan-6-ol has a molecular weight of 320.82 g/mol, XLogP of 3.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-1H-indazol-7-yl)-1,1,3,3-tetramethyl-2-oxaspiro[3.3]heptan-6-ol is sourced from PubChem (CID 134410256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).