2-[2-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyridazin-3-one

C22H27FN4O3 — CID 90616916

IUPAC2-[2-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyridazin-3-one
SMILESO=C(Cn1ncccc1=O)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1
InChIInChI=1S/C22H27FN4O3/c23-19-4-1-2-5-20(19)30-18-9-14-25(15-10-18)17-7-12-26(13-8-17)22(29)16-27-21(28)6-3-11-24-27/h1-6,11,17-18H,7-10,12-16H2
InChIKeyYLMYQSHGLKAKAN-UHFFFAOYSA-N
MW414.48 g/mol
LogP1.92
Rot. Bonds5

About 2-[2-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyridazin-3-one

2-[2-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyridazin-3-one (PubChem CID 90616916) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[2-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyridazin-3-one
PubChem CID90616916
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Name2-[2-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyridazin-3-one
SMILESO=C(Cn1ncccc1=O)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1
InChIInChI=1S/C22H27FN4O3/c23-19-4-1-2-5-20(19)30-18-9-14-25(15-10-18)17-7-12-26(13-8-17)22(29)16-27-21(28)6-3-11-24-27/h1-6,11,17-18H,7-10,12-16H2
InChIKeyYLMYQSHGLKAKAN-UHFFFAOYSA-N
XLogP1.92
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyridazin-3-one?
The IUPAC name of 2-[2-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyridazin-3-one (CID 90616916) is 2-[2-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyridazin-3-one.
What is the SMILES notation for 2-[2-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyridazin-3-one?
The canonical SMILES for 2-[2-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyridazin-3-one is O=C(Cn1ncccc1=O)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1.
What is the InChIKey of 2-[2-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyridazin-3-one?
The InChIKey is YLMYQSHGLKAKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c23-19-4-1-2-5-20(19)30-18-9-14-25(15-10-18)17-7-12-26(13-8-17)22(29)16-27-21(28)6-3-11-24-27/h1-6,11,17-18H,7-10,12-16H2.
What are the key properties of 2-[2-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyridazin-3-one?
2-[2-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyridazin-3-one has a molecular weight of 414.48 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-oxoethyl]pyridazin-3-one is sourced from PubChem (CID 90616916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).