(3S)-3-(2,6-difluoro-3-pyridinyl)-2,3,6,7-tetrahydro-1H-indolizin-5-one

C13H12F2N2O — CID 67460170

IUPAC(3S)-3-(2,6-difluoro-3-pyridinyl)-2,3,6,7-tetrahydro-1H-indolizin-5-one
SMILESO=C1CCC=C2CC[C@@H](c3ccc(F)nc3F)N12
InChIInChI=1S/C13H12F2N2O/c14-11-7-5-9(13(15)16-11)10-6-4-8-2-1-3-12(18)17(8)10/h2,5,7,10H,1,3-4,6H2/t10-/m0/s1
InChIKeyRUJGTIJLCXDWKQ-JTQLQIEISA-N
MW250.25 g/mol
LogP2.70
Rot. Bonds1

About (3S)-3-(2,6-difluoro-3-pyridinyl)-2,3,6,7-tetrahydro-1H-indolizin-5-one

(3S)-3-(2,6-difluoro-3-pyridinyl)-2,3,6,7-tetrahydro-1H-indolizin-5-one (PubChem CID 67460170) has the molecular formula C13H12F2N2O and a molecular weight of 250.25 g/mol. Its IUPAC name is (3S)-3-(2,6-difluoro-3-pyridinyl)-2,3,6,7-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S)-3-(2,6-difluoro-3-pyridinyl)-2,3,6,7-tetrahydro-1H-indolizin-5-one
PubChem CID67460170
Molecular FormulaC13H12F2N2O
Molecular Weight250.25 g/mol
Exact Mass250.09
IUPAC Name(3S)-3-(2,6-difluoro-3-pyridinyl)-2,3,6,7-tetrahydro-1H-indolizin-5-one
SMILESO=C1CCC=C2CC[C@@H](c3ccc(F)nc3F)N12
InChIInChI=1S/C13H12F2N2O/c14-11-7-5-9(13(15)16-11)10-6-4-8-2-1-3-12(18)17(8)10/h2,5,7,10H,1,3-4,6H2/t10-/m0/s1
InChIKeyRUJGTIJLCXDWKQ-JTQLQIEISA-N
XLogP2.70
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3S)-3-(2,6-difluoro-3-pyridinyl)-2,3,6,7-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (3S)-3-(2,6-difluoro-3-pyridinyl)-2,3,6,7-tetrahydro-1H-indolizin-5-one (CID 67460170) is (3S)-3-(2,6-difluoro-3-pyridinyl)-2,3,6,7-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S)-3-(2,6-difluoro-3-pyridinyl)-2,3,6,7-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (3S)-3-(2,6-difluoro-3-pyridinyl)-2,3,6,7-tetrahydro-1H-indolizin-5-one is O=C1CCC=C2CC[C@@H](c3ccc(F)nc3F)N12.
What is the InChIKey of (3S)-3-(2,6-difluoro-3-pyridinyl)-2,3,6,7-tetrahydro-1H-indolizin-5-one?
The InChIKey is RUJGTIJLCXDWKQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12F2N2O/c14-11-7-5-9(13(15)16-11)10-6-4-8-2-1-3-12(18)17(8)10/h2,5,7,10H,1,3-4,6H2/t10-/m0/s1.
What are the key properties of (3S)-3-(2,6-difluoro-3-pyridinyl)-2,3,6,7-tetrahydro-1H-indolizin-5-one?
(3S)-3-(2,6-difluoro-3-pyridinyl)-2,3,6,7-tetrahydro-1H-indolizin-5-one has a molecular weight of 250.25 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,6-difluoro-3-pyridinyl)-2,3,6,7-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 67460170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).