(1S,4S)-5-(6-fluoro-3-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane

C13H17FN2O — CID 169034191

IUPAC(1S,4S)-5-(6-fluoro-3-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC(C)c1ccc(F)nc1N1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C13H17FN2O/c1-8(2)11-3-4-12(14)15-13(11)16-6-10-5-9(16)7-17-10/h3-4,8-10H,5-7H2,1-2H3/t9-,10-/m0/s1
InChIKeyGZJWETIEUJCFBN-UWVGGRQHSA-N
MW236.29 g/mol
LogP2.32
Rot. Bonds2

About (1S,4S)-5-(6-fluoro-3-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,4S)-5-(6-fluoro-3-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 169034191) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is (1S,4S)-5-(6-fluoro-3-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-5-(6-fluoro-3-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID169034191
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name(1S,4S)-5-(6-fluoro-3-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC(C)c1ccc(F)nc1N1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C13H17FN2O/c1-8(2)11-3-4-12(14)15-13(11)16-6-10-5-9(16)7-17-10/h3-4,8-10H,5-7H2,1-2H3/t9-,10-/m0/s1
InChIKeyGZJWETIEUJCFBN-UWVGGRQHSA-N
XLogP2.32
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S)-5-(6-fluoro-3-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane 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 (1S,4S)-5-(6-fluoro-3-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-5-(6-fluoro-3-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 169034191) is (1S,4S)-5-(6-fluoro-3-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-5-(6-fluoro-3-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-5-(6-fluoro-3-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane is CC(C)c1ccc(F)nc1N1C[C@@H]2C[C@H]1CO2.
What is the InChIKey of (1S,4S)-5-(6-fluoro-3-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is GZJWETIEUJCFBN-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-8(2)11-3-4-12(14)15-13(11)16-6-10-5-9(16)7-17-10/h3-4,8-10H,5-7H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (1S,4S)-5-(6-fluoro-3-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,4S)-5-(6-fluoro-3-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 236.29 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-(6-fluoro-3-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 169034191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).