(3-fluoro-4-pyridinyl)-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C15H16FN5O — CID 131702939

IUPAC(3-fluoro-4-pyridinyl)-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccncc1F)N1C2CCC1CC(n1cncn1)C2
InChIInChI=1S/C15H16FN5O/c16-14-7-17-4-3-13(14)15(22)21-10-1-2-11(21)6-12(5-10)20-9-18-8-19-20/h3-4,7-12H,1-2,5-6H2
InChIKeyHCHICOAHYBOQGH-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.82
Rot. Bonds2

About (3-fluoro-4-pyridinyl)-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

(3-fluoro-4-pyridinyl)-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 131702939) has the molecular formula C15H16FN5O and a molecular weight of 301.32 g/mol. Its IUPAC name is (3-fluoro-4-pyridinyl)-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-pyridinyl)-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID131702939
Molecular FormulaC15H16FN5O
Molecular Weight301.32 g/mol
Exact Mass301.13
IUPAC Name(3-fluoro-4-pyridinyl)-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccncc1F)N1C2CCC1CC(n1cncn1)C2
InChIInChI=1S/C15H16FN5O/c16-14-7-17-4-3-13(14)15(22)21-10-1-2-11(21)6-12(5-10)20-9-18-8-19-20/h3-4,7-12H,1-2,5-6H2
InChIKeyHCHICOAHYBOQGH-UHFFFAOYSA-N
XLogP1.82
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluoro-4-pyridinyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 154883958
(2S)-2-amino-1-(3-fluoroazetidin-1-yl)-2-[8-(3-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]ethanone
CID 25232399
N-[(2R)-7-(3-fluoropyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]-2-methylpropanamide
CID 131656212
(3-fluoro-4-pyridinyl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
CID 113447198
1,3-benzothiazol-6-yl-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 131702932
(2S,3aR,7aS)-1-(3-fluoropyridine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124677200
(3-fluoro-4-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 64950699
(3-fluoro-4-pyridinyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115646457
cyclobutyl-(3-fluoro-4-pyridinyl)methanone
CID 119030457
(3-fluoro-4-pyridinyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291522
(3-fluoro-4-pyridinyl)-[(1S,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 124854532
(E)-3-(furan-2-yl)-1-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 131703799

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-pyridinyl)-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (3-fluoro-4-pyridinyl)-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 131702939) is (3-fluoro-4-pyridinyl)-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (3-fluoro-4-pyridinyl)-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (3-fluoro-4-pyridinyl)-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is O=C(c1ccncc1F)N1C2CCC1CC(n1cncn1)C2.
What is the InChIKey of (3-fluoro-4-pyridinyl)-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is HCHICOAHYBOQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O/c16-14-7-17-4-3-13(14)15(22)21-10-1-2-11(21)6-12(5-10)20-9-18-8-19-20/h3-4,7-12H,1-2,5-6H2.
What are the key properties of (3-fluoro-4-pyridinyl)-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(3-fluoro-4-pyridinyl)-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 301.32 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-pyridinyl)-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 131702939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).