2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-3-ylmethyl)-7-azaspiro[3.5]nonane

C24H29ClFN3O2 — CID 138562222

IUPAC2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-3-ylmethyl)-7-azaspiro[3.5]nonane
SMILESFc1ccc(Cl)c(-c2ccc(OC3CC4(CCN(CC5CCCOC5)CC4)C3)nn2)c1
InChIInChI=1S/C24H29ClFN3O2/c25-21-4-3-18(26)12-20(21)22-5-6-23(28-27-22)31-19-13-24(14-19)7-9-29(10-8-24)15-17-2-1-11-30-16-17/h3-6,12,17,19H,1-2,7-11,13-16H2
InChIKeyJACJQKJWLMAMMG-UHFFFAOYSA-N
MW445.97 g/mol
LogP4.99
Rot. Bonds5

About 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-3-ylmethyl)-7-azaspiro[3.5]nonane

2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-3-ylmethyl)-7-azaspiro[3.5]nonane (PubChem CID 138562222) has the molecular formula C24H29ClFN3O2 and a molecular weight of 445.97 g/mol. Its IUPAC name is 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-3-ylmethyl)-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-3-ylmethyl)-7-azaspiro[3.5]nonane
PubChem CID138562222
Molecular FormulaC24H29ClFN3O2
Molecular Weight445.97 g/mol
Exact Mass445.19
IUPAC Name2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-3-ylmethyl)-7-azaspiro[3.5]nonane
SMILESFc1ccc(Cl)c(-c2ccc(OC3CC4(CCN(CC5CCCOC5)CC4)C3)nn2)c1
InChIInChI=1S/C24H29ClFN3O2/c25-21-4-3-18(26)12-20(21)22-5-6-23(28-27-22)31-19-13-24(14-19)7-9-29(10-8-24)15-17-2-1-11-30-16-17/h3-6,12,17,19H,1-2,7-11,13-16H2
InChIKeyJACJQKJWLMAMMG-UHFFFAOYSA-N
XLogP4.99
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-3-ylmethyl)-7-azaspiro[3.5]nonane?
The IUPAC name of 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-3-ylmethyl)-7-azaspiro[3.5]nonane (CID 138562222) is 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-3-ylmethyl)-7-azaspiro[3.5]nonane.
What is the SMILES notation for 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-3-ylmethyl)-7-azaspiro[3.5]nonane?
The canonical SMILES for 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-3-ylmethyl)-7-azaspiro[3.5]nonane is Fc1ccc(Cl)c(-c2ccc(OC3CC4(CCN(CC5CCCOC5)CC4)C3)nn2)c1.
What is the InChIKey of 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-3-ylmethyl)-7-azaspiro[3.5]nonane?
The InChIKey is JACJQKJWLMAMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O2/c25-21-4-3-18(26)12-20(21)22-5-6-23(28-27-22)31-19-13-24(14-19)7-9-29(10-8-24)15-17-2-1-11-30-16-17/h3-6,12,17,19H,1-2,7-11,13-16H2.
What are the key properties of 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-3-ylmethyl)-7-azaspiro[3.5]nonane?
2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-3-ylmethyl)-7-azaspiro[3.5]nonane has a molecular weight of 445.97 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-3-ylmethyl)-7-azaspiro[3.5]nonane is sourced from PubChem (CID 138562222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).