2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane

C24H29ClFN3O2 — CID 138562151

IUPAC2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane
SMILESFc1ccc(Cl)c(-c2ccc(OC3CC4(CCN(CC5CCOCC5)CC4)C3)nn2)c1
InChIInChI=1S/C24H29ClFN3O2/c25-21-2-1-18(26)13-20(21)22-3-4-23(28-27-22)31-19-14-24(15-19)7-9-29(10-8-24)16-17-5-11-30-12-6-17/h1-4,13,17,19H,5-12,14-16H2
InChIKeyICFFPZBBPIWRGQ-UHFFFAOYSA-N
MW445.97 g/mol
LogP4.99
Rot. Bonds5

About 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane

2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane (PubChem CID 138562151) 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-4-ylmethyl)-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane
PubChem CID138562151
Molecular FormulaC24H29ClFN3O2
Molecular Weight445.97 g/mol
Exact Mass445.19
IUPAC Name2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane
SMILESFc1ccc(Cl)c(-c2ccc(OC3CC4(CCN(CC5CCOCC5)CC4)C3)nn2)c1
InChIInChI=1S/C24H29ClFN3O2/c25-21-2-1-18(26)13-20(21)22-3-4-23(28-27-22)31-19-14-24(15-19)7-9-29(10-8-24)16-17-5-11-30-12-6-17/h1-4,13,17,19H,5-12,14-16H2
InChIKeyICFFPZBBPIWRGQ-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-4-ylmethyl)-7-azaspiro[3.5]nonane?
The IUPAC name of 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane (CID 138562151) is 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane.
What is the SMILES notation for 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane?
The canonical SMILES for 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane is Fc1ccc(Cl)c(-c2ccc(OC3CC4(CCN(CC5CCOCC5)CC4)C3)nn2)c1.
What is the InChIKey of 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane?
The InChIKey is ICFFPZBBPIWRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O2/c25-21-2-1-18(26)13-20(21)22-3-4-23(28-27-22)31-19-14-24(15-19)7-9-29(10-8-24)16-17-5-11-30-12-6-17/h1-4,13,17,19H,5-12,14-16H2.
What are the key properties of 2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane?
2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxy-7-(oxan-4-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-4-ylmethyl)-7-azaspiro[3.5]nonane is sourced from PubChem (CID 138562151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).