N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-fluoro-3-pyridinyl)-1,3-oxazole-2-carboxamide

C16H17FN4O2 — CID 18180517

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-fluoro-3-pyridinyl)-1,3-oxazole-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ncc(-c2cccnc2F)o1
InChIInChI=1S/C16H17FN4O2/c17-14-11(2-1-5-18-14)13-8-19-16(23-13)15(22)20-12-9-21-6-3-10(12)4-7-21/h1-2,5,8,10,12H,3-4,6-7,9H2,(H,20,22)
InChIKeyCDLCJNBTZUCYFF-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.70
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-fluoro-3-pyridinyl)-1,3-oxazole-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-fluoro-3-pyridinyl)-1,3-oxazole-2-carboxamide (PubChem CID 18180517) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-fluoro-3-pyridinyl)-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-fluoro-3-pyridinyl)-1,3-oxazole-2-carboxamide
PubChem CID18180517
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-fluoro-3-pyridinyl)-1,3-oxazole-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ncc(-c2cccnc2F)o1
InChIInChI=1S/C16H17FN4O2/c17-14-11(2-1-5-18-14)13-8-19-16(23-13)15(22)20-12-9-21-6-3-10(12)4-7-21/h1-2,5,8,10,12H,3-4,6-7,9H2,(H,20,22)
InChIKeyCDLCJNBTZUCYFF-UHFFFAOYSA-N
XLogP1.70
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-fluoro-3-pyridinyl)-1,3-oxazole-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-fluoro-3-pyridinyl)-1,3-oxazole-2-carboxamide (CID 18180517) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-fluoro-3-pyridinyl)-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-fluoro-3-pyridinyl)-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-fluoro-3-pyridinyl)-1,3-oxazole-2-carboxamide is O=C(NC1CN2CCC1CC2)c1ncc(-c2cccnc2F)o1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-fluoro-3-pyridinyl)-1,3-oxazole-2-carboxamide?
The InChIKey is CDLCJNBTZUCYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2/c17-14-11(2-1-5-18-14)13-8-19-16(23-13)15(22)20-12-9-21-6-3-10(12)4-7-21/h1-2,5,8,10,12H,3-4,6-7,9H2,(H,20,22).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-fluoro-3-pyridinyl)-1,3-oxazole-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-fluoro-3-pyridinyl)-1,3-oxazole-2-carboxamide has a molecular weight of 316.34 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-fluoro-3-pyridinyl)-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 18180517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).