2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1H-indazol-3-yl)ethanone

C16H18FN3O — CID 58578032

IUPAC2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1H-indazol-3-yl)ethanone
SMILESO=C(C[C@H]1CN2CCC1CC2)c1n[nH]c2cc(F)ccc12
InChIInChI=1S/C16H18FN3O/c17-12-1-2-13-14(8-12)18-19-16(13)15(21)7-11-9-20-5-3-10(11)4-6-20/h1-2,8,10-11H,3-7,9H2,(H,18,19)/t11-/m0/s1
InChIKeySKHQOFONHPQTLN-NSHDSACASA-N
MW287.34 g/mol
LogP2.62
Rot. Bonds3

About 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1H-indazol-3-yl)ethanone

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1H-indazol-3-yl)ethanone (PubChem CID 58578032) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1H-indazol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1H-indazol-3-yl)ethanone
PubChem CID58578032
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1H-indazol-3-yl)ethanone
SMILESO=C(C[C@H]1CN2CCC1CC2)c1n[nH]c2cc(F)ccc12
InChIInChI=1S/C16H18FN3O/c17-12-1-2-13-14(8-12)18-19-16(13)15(21)7-11-9-20-5-3-10(11)4-6-20/h1-2,8,10-11H,3-7,9H2,(H,18,19)/t11-/m0/s1
InChIKeySKHQOFONHPQTLN-NSHDSACASA-N
XLogP2.62
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1H-indazol-3-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indazol-3-yl)ethanone;hydrochloride
CID 159366954
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-phenyl-1H-indazol-3-yl)ethanone;formic acid
CID 123390295
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-phenyl-1H-indazol-3-yl)ethanone;formic acid
CID 123277563
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-3-yl-1H-indazol-3-yl)ethanone
CID 58416546
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-cyclohexyl-1H-indazol-3-yl)ethanone;formic acid
CID 160778490
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-pent-1-ynyl-1H-indazol-3-yl)ethanone
CID 58578129
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-cyclopropyl-1H-indazol-3-yl)ethanone
CID 58416542
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-2-yl-1H-indazol-3-yl)ethanone;formic acid
CID 123838269
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone
CID 58416573
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-chloro-1H-indazol-3-yl)ethanone;formic acid
CID 158851396
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-ethynyl-1H-indazol-3-yl)ethanone;formic acid
CID 158359078
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(trifluoromethoxy)-1H-indazol-3-yl]ethanone
CID 58578103

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1H-indazol-3-yl)ethanone?
The IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1H-indazol-3-yl)ethanone (CID 58578032) is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1H-indazol-3-yl)ethanone.
What is the SMILES notation for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1H-indazol-3-yl)ethanone?
The canonical SMILES for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1H-indazol-3-yl)ethanone is O=C(C[C@H]1CN2CCC1CC2)c1n[nH]c2cc(F)ccc12.
What is the InChIKey of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1H-indazol-3-yl)ethanone?
The InChIKey is SKHQOFONHPQTLN-NSHDSACASA-N. The full InChI is InChI=1S/C16H18FN3O/c17-12-1-2-13-14(8-12)18-19-16(13)15(21)7-11-9-20-5-3-10(11)4-6-20/h1-2,8,10-11H,3-7,9H2,(H,18,19)/t11-/m0/s1.
What are the key properties of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1H-indazol-3-yl)ethanone?
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1H-indazol-3-yl)ethanone has a molecular weight of 287.34 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1H-indazol-3-yl)ethanone is sourced from PubChem (CID 58578032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).