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

C25H31ClFN3O2 — CID 138562072

IUPAC2-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane
SMILESFc1ccc(Cl)c(-c2ccc(OCC3CC4(CCN(CC5CCOCC5)CC4)C3)nn2)c1
InChIInChI=1S/C25H31ClFN3O2/c26-22-2-1-20(27)13-21(22)23-3-4-24(29-28-23)32-17-19-14-25(15-19)7-9-30(10-8-25)16-18-5-11-31-12-6-18/h1-4,13,18-19H,5-12,14-17H2
InChIKeyVVZQZAAHUYRZHS-UHFFFAOYSA-N
MW459.99 g/mol
LogP5.23
Rot. Bonds6

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

2-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane (PubChem CID 138562072) has the molecular formula C25H31ClFN3O2 and a molecular weight of 459.99 g/mol. Its IUPAC name is 2-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane
PubChem CID138562072
Molecular FormulaC25H31ClFN3O2
Molecular Weight459.99 g/mol
Exact Mass459.21
IUPAC Name2-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane
SMILESFc1ccc(Cl)c(-c2ccc(OCC3CC4(CCN(CC5CCOCC5)CC4)C3)nn2)c1
InChIInChI=1S/C25H31ClFN3O2/c26-22-2-1-20(27)13-21(22)23-3-4-24(29-28-23)32-17-19-14-25(15-19)7-9-30(10-8-25)16-18-5-11-31-12-6-18/h1-4,13,18-19H,5-12,14-17H2
InChIKeyVVZQZAAHUYRZHS-UHFFFAOYSA-N
XLogP5.23
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.99
LogP ≤ 55.23
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]oxymethyl]-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane?
The IUPAC name of 2-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane (CID 138562072) is 2-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane.
What is the SMILES notation for 2-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane?
The canonical SMILES for 2-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane is Fc1ccc(Cl)c(-c2ccc(OCC3CC4(CCN(CC5CCOCC5)CC4)C3)nn2)c1.
What is the InChIKey of 2-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane?
The InChIKey is VVZQZAAHUYRZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN3O2/c26-22-2-1-20(27)13-21(22)23-3-4-24(29-28-23)32-17-19-14-25(15-19)7-9-30(10-8-25)16-18-5-11-31-12-6-18/h1-4,13,18-19H,5-12,14-17H2.
What are the key properties of 2-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane?
2-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane has a molecular weight of 459.99 g/mol, XLogP of 5.23, 6 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]oxymethyl]-7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonane is sourced from PubChem (CID 138562072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).