3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(5-fluoro-2-pyridinyl)propan-1-one

C17H23FN2O — CID 83110513

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(5-fluoro-2-pyridinyl)propan-1-one
SMILESO=C(CCN1CCCC2CCCCC21)c1ccc(F)cn1
InChIInChI=1S/C17H23FN2O/c18-14-7-8-15(19-12-14)17(21)9-11-20-10-3-5-13-4-1-2-6-16(13)20/h7-8,12-13,16H,1-6,9-11H2
InChIKeyAEAAMZOVFJLJDN-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.45
Rot. Bonds4

About 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(5-fluoro-2-pyridinyl)propan-1-one

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(5-fluoro-2-pyridinyl)propan-1-one (PubChem CID 83110513) has the molecular formula C17H23FN2O and a molecular weight of 290.38 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(5-fluoro-2-pyridinyl)propan-1-one.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(5-fluoro-2-pyridinyl)propan-1-one
PubChem CID83110513
Molecular FormulaC17H23FN2O
Molecular Weight290.38 g/mol
Exact Mass290.18
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(5-fluoro-2-pyridinyl)propan-1-one
SMILESO=C(CCN1CCCC2CCCCC21)c1ccc(F)cn1
InChIInChI=1S/C17H23FN2O/c18-14-7-8-15(19-12-14)17(21)9-11-20-10-3-5-13-4-1-2-6-16(13)20/h7-8,12-13,16H,1-6,9-11H2
InChIKeyAEAAMZOVFJLJDN-UHFFFAOYSA-N
XLogP3.45
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(5-fluoro-2-pyridinyl)propan-1-one with MolForge

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Related Compounds

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3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one
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3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid
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3-[cyclohexyl(methyl)amino]-1-(5-fluoro-2-pyridinyl)propan-1-one
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3-(3-ethyl-4-methylpiperazin-1-yl)-1-(5-fluoro-2-pyridinyl)propan-1-one
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1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyridinyl]propan-1-one
CID 115938932
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(2,4-difluorophenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(5-fluoro-2-pyridinyl)propan-1-one?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(5-fluoro-2-pyridinyl)propan-1-one (CID 83110513) is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(5-fluoro-2-pyridinyl)propan-1-one.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(5-fluoro-2-pyridinyl)propan-1-one?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(5-fluoro-2-pyridinyl)propan-1-one is O=C(CCN1CCCC2CCCCC21)c1ccc(F)cn1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(5-fluoro-2-pyridinyl)propan-1-one?
The InChIKey is AEAAMZOVFJLJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O/c18-14-7-8-15(19-12-14)17(21)9-11-20-10-3-5-13-4-1-2-6-16(13)20/h7-8,12-13,16H,1-6,9-11H2.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(5-fluoro-2-pyridinyl)propan-1-one?
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(5-fluoro-2-pyridinyl)propan-1-one has a molecular weight of 290.38 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(5-fluoro-2-pyridinyl)propan-1-one is sourced from PubChem (CID 83110513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).