1-acetyl-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-2-carbonitrile

C16H14FN3O2 — CID 22012088

IUPAC1-acetyl-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-2-carbonitrile
SMILESCC(=O)c1c(C#N)c(-c2cccnc2F)n2c1C(O)CCC2
InChIInChI=1S/C16H14FN3O2/c1-9(21)13-11(8-18)14(10-4-2-6-19-16(10)17)20-7-3-5-12(22)15(13)20/h2,4,6,12,22H,3,5,7H2,1H3
InChIKeyRMCVFILCQVWLSS-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.59
Rot. Bonds2

About 1-acetyl-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-2-carbonitrile

1-acetyl-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-2-carbonitrile (PubChem CID 22012088) has the molecular formula C16H14FN3O2 and a molecular weight of 299.31 g/mol. Its IUPAC name is 1-acetyl-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-2-carbonitrile.

Molecular Properties

Compound Name1-acetyl-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-2-carbonitrile
PubChem CID22012088
Molecular FormulaC16H14FN3O2
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC Name1-acetyl-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-2-carbonitrile
SMILESCC(=O)c1c(C#N)c(-c2cccnc2F)n2c1C(O)CCC2
InChIInChI=1S/C16H14FN3O2/c1-9(21)13-11(8-18)14(10-4-2-6-19-16(10)17)20-7-3-5-12(22)15(13)20/h2,4,6,12,22H,3,5,7H2,1H3
InChIKeyRMCVFILCQVWLSS-UHFFFAOYSA-N
XLogP2.59
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-acetyl-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-2-carbonitrile?
The IUPAC name of 1-acetyl-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-2-carbonitrile (CID 22012088) is 1-acetyl-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-2-carbonitrile.
What is the SMILES notation for 1-acetyl-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-2-carbonitrile?
The canonical SMILES for 1-acetyl-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-2-carbonitrile is CC(=O)c1c(C#N)c(-c2cccnc2F)n2c1C(O)CCC2.
What is the InChIKey of 1-acetyl-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-2-carbonitrile?
The InChIKey is RMCVFILCQVWLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2/c1-9(21)13-11(8-18)14(10-4-2-6-19-16(10)17)20-7-3-5-12(22)15(13)20/h2,4,6,12,22H,3,5,7H2,1H3.
What are the key properties of 1-acetyl-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-2-carbonitrile?
1-acetyl-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-2-carbonitrile has a molecular weight of 299.31 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-(2-fluoro-3-pyridinyl)-8-hydroxy-5,6,7,8-tetrahydroindolizine-2-carbonitrile is sourced from PubChem (CID 22012088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).