[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone

C17H23FN4O — CID 126425648

IUPAC[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone
SMILESO=C(c1cncc(F)c1)N1CCN([C@@H]2CN3CCC2CC3)CC1
InChIInChI=1S/C17H23FN4O/c18-15-9-14(10-19-11-15)17(23)22-7-5-21(6-8-22)16-12-20-3-1-13(16)2-4-20/h9-11,13,16H,1-8,12H2/t16-/m1/s1
InChIKeyRLDGVLLBGWQFHL-MRXNPFEDSA-N
MW318.40 g/mol
LogP1.07
Rot. Bonds2

About [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone

[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone (PubChem CID 126425648) has the molecular formula C17H23FN4O and a molecular weight of 318.40 g/mol. Its IUPAC name is [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone
PubChem CID126425648
Molecular FormulaC17H23FN4O
Molecular Weight318.40 g/mol
Exact Mass318.19
IUPAC Name[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone
SMILESO=C(c1cncc(F)c1)N1CCN([C@@H]2CN3CCC2CC3)CC1
InChIInChI=1S/C17H23FN4O/c18-15-9-14(10-19-11-15)17(23)22-7-5-21(6-8-22)16-12-20-3-1-13(16)2-4-20/h9-11,13,16H,1-8,12H2/t16-/m1/s1
InChIKeyRLDGVLLBGWQFHL-MRXNPFEDSA-N
XLogP1.07
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone with MolForge

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Related Compounds

[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone
CID 125161781
[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone
CID 118763253
(4-cyclopentylpiperazin-1-yl)-(5-fluoro-3-pyridinyl)methanone
CID 121184691
[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 99928811
[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 125157063
[4-(aminomethyl)piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 115736655
[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 125178565
[(3R)-3-aminopiperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 102978428
(5-fluoro-3-pyridinyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 113265528
N-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]methanesulfonamide
CID 91829899
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(5-fluoro-3-pyridinyl)methanone
CID 104786148
[4-(4-aminobutyl)piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 104785306

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone?
The IUPAC name of [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone (CID 126425648) is [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone.
What is the SMILES notation for [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone?
The canonical SMILES for [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone is O=C(c1cncc(F)c1)N1CCN([C@@H]2CN3CCC2CC3)CC1.
What is the InChIKey of [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone?
The InChIKey is RLDGVLLBGWQFHL-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23FN4O/c18-15-9-14(10-19-11-15)17(23)22-7-5-21(6-8-22)16-12-20-3-1-13(16)2-4-20/h9-11,13,16H,1-8,12H2/t16-/m1/s1.
What are the key properties of [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone?
[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone has a molecular weight of 318.40 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone is sourced from PubChem (CID 126425648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).