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

C19H20FN3O3 — CID 154587107

IUPAC1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Oc2cc(-c3ccccc3OC)cnn2)[C@H](F)C1
InChIInChI=1S/C19H20FN3O3/c1-3-19(24)23-9-8-17(15(20)12-23)26-18-10-13(11-21-22-18)14-6-4-5-7-16(14)25-2/h3-7,10-11,15,17H,1,8-9,12H2,2H3/t15-,17+/m1/s1
InChIKeyGPRSKVXJRGDDHY-WBVHZDCISA-N
MW357.39 g/mol
LogP2.66
Rot. Bonds5

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

1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 154587107) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is 1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID154587107
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Name1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Oc2cc(-c3ccccc3OC)cnn2)[C@H](F)C1
InChIInChI=1S/C19H20FN3O3/c1-3-19(24)23-9-8-17(15(20)12-23)26-18-10-13(11-21-22-18)14-6-4-5-7-16(14)25-2/h3-7,10-11,15,17H,1,8-9,12H2,2H3/t15-,17+/m1/s1
InChIKeyGPRSKVXJRGDDHY-WBVHZDCISA-N
XLogP2.66
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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]prop-2-en-1-one?
The IUPAC name of 1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 154587107) is 1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Oc2cc(-c3ccccc3OC)cnn2)[C@H](F)C1.
What is the InChIKey of 1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is GPRSKVXJRGDDHY-WBVHZDCISA-N. The full InChI is InChI=1S/C19H20FN3O3/c1-3-19(24)23-9-8-17(15(20)12-23)26-18-10-13(11-21-22-18)14-6-4-5-7-16(14)25-2/h3-7,10-11,15,17H,1,8-9,12H2,2H3/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]prop-2-en-1-one?
1-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 357.39 g/mol, XLogP of 2.66, 5 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]prop-2-en-1-one is sourced from PubChem (CID 154587107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).