1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]ethanone

C18H20FN3O3 — CID 170242841

IUPAC1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]ethanone
SMILESCOc1ccccc1-c1cnnc(O[C@H]2CCN(C(C)=O)C[C@H]2F)c1
InChIInChI=1S/C18H20FN3O3/c1-12(23)22-8-7-17(15(19)11-22)25-18-9-13(10-20-21-18)14-5-3-4-6-16(14)24-2/h3-6,9-10,15,17H,7-8,11H2,1-2H3/t15-,17+/m1/s1
InChIKeyLOZHZKMDVLSNPN-WBVHZDCISA-N
MW345.37 g/mol
LogP2.49
Rot. Bonds4

About 1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]ethanone

1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]ethanone (PubChem CID 170242841) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]ethanone
PubChem CID170242841
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]ethanone
SMILESCOc1ccccc1-c1cnnc(O[C@H]2CCN(C(C)=O)C[C@H]2F)c1
InChIInChI=1S/C18H20FN3O3/c1-12(23)22-8-7-17(15(19)11-22)25-18-9-13(10-20-21-18)14-5-3-4-6-16(14)24-2/h3-6,9-10,15,17H,7-8,11H2,1-2H3/t15-,17+/m1/s1
InChIKeyLOZHZKMDVLSNPN-WBVHZDCISA-N
XLogP2.49
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]ethanone (CID 170242841) is 1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]ethanone is COc1ccccc1-c1cnnc(O[C@H]2CCN(C(C)=O)C[C@H]2F)c1.
What is the InChIKey of 1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]ethanone?
The InChIKey is LOZHZKMDVLSNPN-WBVHZDCISA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-12(23)22-8-7-17(15(19)11-22)25-18-9-13(10-20-21-18)14-5-3-4-6-16(14)24-2/h3-6,9-10,15,17H,7-8,11H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]ethanone?
1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]ethanone has a molecular weight of 345.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]ethanone is sourced from PubChem (CID 170242841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).