1-[2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizin-1-yl]ethanone

C16H16ClFN2O2 — CID 22012131

IUPAC1-[2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizin-1-yl]ethanone
SMILESCOC1CCCn2c(-c3cccnc3F)c(Cl)c(C(C)=O)c21
InChIInChI=1S/C16H16ClFN2O2/c1-9(21)12-13(17)14(10-5-3-7-19-16(10)18)20-8-4-6-11(22-2)15(12)20/h3,5,7,11H,4,6,8H2,1-2H3
InChIKeyPPMNPHKMLMVJQR-UHFFFAOYSA-N
MW322.77 g/mol
LogP4.03
Rot. Bonds3

About 1-[2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizin-1-yl]ethanone

1-[2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizin-1-yl]ethanone (PubChem CID 22012131) has the molecular formula C16H16ClFN2O2 and a molecular weight of 322.77 g/mol. Its IUPAC name is 1-[2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizin-1-yl]ethanone
PubChem CID22012131
Molecular FormulaC16H16ClFN2O2
Molecular Weight322.77 g/mol
Exact Mass322.09
IUPAC Name1-[2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizin-1-yl]ethanone
SMILESCOC1CCCn2c(-c3cccnc3F)c(Cl)c(C(C)=O)c21
InChIInChI=1S/C16H16ClFN2O2/c1-9(21)12-13(17)14(10-5-3-7-19-16(10)18)20-8-4-6-11(22-2)15(12)20/h3,5,7,11H,4,6,8H2,1-2H3
InChIKeyPPMNPHKMLMVJQR-UHFFFAOYSA-N
XLogP4.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizin-1-yl]ethanone?
The IUPAC name of 1-[2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizin-1-yl]ethanone (CID 22012131) is 1-[2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizin-1-yl]ethanone.
What is the SMILES notation for 1-[2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizin-1-yl]ethanone?
The canonical SMILES for 1-[2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizin-1-yl]ethanone is COC1CCCn2c(-c3cccnc3F)c(Cl)c(C(C)=O)c21.
What is the InChIKey of 1-[2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizin-1-yl]ethanone?
The InChIKey is PPMNPHKMLMVJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O2/c1-9(21)12-13(17)14(10-5-3-7-19-16(10)18)20-8-4-6-11(22-2)15(12)20/h3,5,7,11H,4,6,8H2,1-2H3.
What are the key properties of 1-[2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizin-1-yl]ethanone?
1-[2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizin-1-yl]ethanone has a molecular weight of 322.77 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3-(2-fluoro-3-pyridinyl)-8-methoxy-5,6,7,8-tetrahydroindolizin-1-yl]ethanone is sourced from PubChem (CID 22012131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).