3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(2,6-difluorophenyl)-2-pyridinyl]methanone

C21H22F2N2O — CID 58210834

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(2,6-difluorophenyl)-2-pyridinyl]methanone
SMILESO=C(c1cccc(-c2c(F)cccc2F)n1)N1CCCC2CCCCC21
InChIInChI=1S/C21H22F2N2O/c22-15-8-3-9-16(23)20(15)17-10-4-11-18(24-17)21(26)25-13-5-7-14-6-1-2-12-19(14)25/h3-4,8-11,14,19H,1-2,5-7,12-13H2
InChIKeyPUSLCJSQZPYCJX-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.82
Rot. Bonds2

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(2,6-difluorophenyl)-2-pyridinyl]methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(2,6-difluorophenyl)-2-pyridinyl]methanone (PubChem CID 58210834) has the molecular formula C21H22F2N2O and a molecular weight of 356.42 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(2,6-difluorophenyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(2,6-difluorophenyl)-2-pyridinyl]methanone
PubChem CID58210834
Molecular FormulaC21H22F2N2O
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(2,6-difluorophenyl)-2-pyridinyl]methanone
SMILESO=C(c1cccc(-c2c(F)cccc2F)n1)N1CCCC2CCCCC21
InChIInChI=1S/C21H22F2N2O/c22-15-8-3-9-16(23)20(15)17-10-4-11-18(24-17)21(26)25-13-5-7-14-6-1-2-12-19(14)25/h3-4,8-11,14,19H,1-2,5-7,12-13H2
InChIKeyPUSLCJSQZPYCJX-UHFFFAOYSA-N
XLogP4.82
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(6-fluoro-2-pyridinyl)methanone
CID 113323386
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(4-methylphenyl)-2-pyridinyl]methanone
CID 58210713
(2-cyclohexylpyrrolidin-1-yl)-(6-fluoro-2-pyridinyl)methanone
CID 115497518
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]methanone
CID 58210908
(6-amino-2-pyridinyl)-(2-cyclopentylpyrrolidin-1-yl)methanone;hydrochloride
CID 119999048
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(6-bromo-2-pyridinyl)methanone
CID 113344267
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(6-hydrazinyl-2-pyridinyl)methanone
CID 65322341
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-6-fluorophenyl)methanone
CID 115678205
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-fluoro-2-hydrazinylphenyl)methanone
CID 62659921
(2-cyclopentylpyrrolidin-1-yl)-[3-fluoro-2-(methylamino)phenyl]methanone
CID 62660514
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 95269639
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[6-(propylamino)-2-pyridinyl]methanone
CID 65322102

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(2,6-difluorophenyl)-2-pyridinyl]methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(2,6-difluorophenyl)-2-pyridinyl]methanone (CID 58210834) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(2,6-difluorophenyl)-2-pyridinyl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(2,6-difluorophenyl)-2-pyridinyl]methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(2,6-difluorophenyl)-2-pyridinyl]methanone is O=C(c1cccc(-c2c(F)cccc2F)n1)N1CCCC2CCCCC21.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(2,6-difluorophenyl)-2-pyridinyl]methanone?
The InChIKey is PUSLCJSQZPYCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O/c22-15-8-3-9-16(23)20(15)17-10-4-11-18(24-17)21(26)25-13-5-7-14-6-1-2-12-19(14)25/h3-4,8-11,14,19H,1-2,5-7,12-13H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(2,6-difluorophenyl)-2-pyridinyl]methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(2,6-difluorophenyl)-2-pyridinyl]methanone has a molecular weight of 356.42 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(2,6-difluorophenyl)-2-pyridinyl]methanone is sourced from PubChem (CID 58210834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).