1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone

C21H24FN3O — CID 171994769

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone
SMILESO=C(CC1CCN(c2ncccc2F)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C21H24FN3O/c22-19-6-3-10-23-21(19)24-11-7-16(8-12-24)14-20(26)25-13-9-17-4-1-2-5-18(17)15-25/h1-6,10,16H,7-9,11-15H2
InChIKeyWMERASNCBADQNP-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.41
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone (PubChem CID 171994769) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone
PubChem CID171994769
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone
SMILESO=C(CC1CCN(c2ncccc2F)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C21H24FN3O/c22-19-6-3-10-23-21(19)24-11-7-16(8-12-24)14-20(26)25-13-9-17-4-1-2-5-18(17)15-25/h1-6,10,16H,7-9,11-15H2
InChIKeyWMERASNCBADQNP-UHFFFAOYSA-N
XLogP3.41
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]ethanone
CID 171994060
2-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 171995507
1-(4,4-difluoropiperidin-1-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone
CID 171992794
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]ethanone
CID 171996345
2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 172882558
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]ethanone
CID 171994804
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]ethanone
CID 171994054
2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 171999613
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-piperidin-4-ylethanone
CID 54910538
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 72884084
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]ethanone
CID 171998439
2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 171995850

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone (CID 171994769) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone is O=C(CC1CCN(c2ncccc2F)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone?
The InChIKey is WMERASNCBADQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O/c22-19-6-3-10-23-21(19)24-11-7-16(8-12-24)14-20(26)25-13-9-17-4-1-2-5-18(17)15-25/h1-6,10,16H,7-9,11-15H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone has a molecular weight of 353.44 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 171994769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).