3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-bromo-1H-indazole

C18H18BrN5O — CID 67960167

IUPAC3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-bromo-1H-indazole
SMILESBrc1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1
InChIInChI=1S/C18H18BrN5O/c19-11-1-2-13-12(7-11)17(24-23-13)14-8-21-10-16(22-14)25-15-9-20-6-5-18(15)3-4-18/h1-2,7-8,10,15,20H,3-6,9H2,(H,23,24)/t15-/m0/s1
InChIKeyOBERUDXASNTQGW-HNNXBMFYSA-N
MW400.28 g/mol
LogP3.30
Rot. Bonds3

About 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-bromo-1H-indazole

3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-bromo-1H-indazole (PubChem CID 67960167) has the molecular formula C18H18BrN5O and a molecular weight of 400.28 g/mol. Its IUPAC name is 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-bromo-1H-indazole.

Molecular Properties

Compound Name3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-bromo-1H-indazole
PubChem CID67960167
Molecular FormulaC18H18BrN5O
Molecular Weight400.28 g/mol
Exact Mass399.07
IUPAC Name3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-bromo-1H-indazole
SMILESBrc1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1
InChIInChI=1S/C18H18BrN5O/c19-11-1-2-13-12(7-11)17(24-23-13)14-8-21-10-16(22-14)25-15-9-20-6-5-18(15)3-4-18/h1-2,7-8,10,15,20H,3-6,9H2,(H,23,24)/t15-/m0/s1
InChIKeyOBERUDXASNTQGW-HNNXBMFYSA-N
XLogP3.30
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-bromo-1H-indazole?
The IUPAC name of 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-bromo-1H-indazole (CID 67960167) is 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-bromo-1H-indazole.
What is the SMILES notation for 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-bromo-1H-indazole?
The canonical SMILES for 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-bromo-1H-indazole is Brc1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1.
What is the InChIKey of 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-bromo-1H-indazole?
The InChIKey is OBERUDXASNTQGW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18BrN5O/c19-11-1-2-13-12(7-11)17(24-23-13)14-8-21-10-16(22-14)25-15-9-20-6-5-18(15)3-4-18/h1-2,7-8,10,15,20H,3-6,9H2,(H,23,24)/t15-/m0/s1.
What are the key properties of 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-bromo-1H-indazole?
3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-bromo-1H-indazole has a molecular weight of 400.28 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-bromo-1H-indazole is sourced from PubChem (CID 67960167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).