1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethanone

C21H23FN2O — CID 71940009

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCCC1c1cccc(F)c1)N1CCc2ccccc2C1
InChIInChI=1S/C21H23FN2O/c22-19-8-3-7-17(13-19)20-9-4-11-23(20)15-21(25)24-12-10-16-5-1-2-6-18(16)14-24/h1-3,5-8,13,20H,4,9-12,14-15H2
InChIKeyXLFFQSJBBQFPLJ-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.55
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethanone (PubChem CID 71940009) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethanone
PubChem CID71940009
Molecular FormulaC21H23FN2O
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCCC1c1cccc(F)c1)N1CCc2ccccc2C1
InChIInChI=1S/C21H23FN2O/c22-19-8-3-7-17(13-19)20-9-4-11-23(20)15-21(25)24-12-10-16-5-1-2-6-18(16)14-24/h1-3,5-8,13,20H,4,9-12,14-15H2
InChIKeyXLFFQSJBBQFPLJ-UHFFFAOYSA-N
XLogP3.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[2-(3-fluorophenyl)pyrrolidin-1-yl]acetyl]imidazolidin-2-one
CID 56815905
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46615044
N-cyclopropyl-2-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-methylacetamide
CID 97314178
5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]pentanoic acid
CID 129398261
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 111106760
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95344571
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one
CID 109024492
4-amino-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 119288514
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 109000068
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102788385
2-(2,4-difluoroanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 109000108
2-(4-aminopiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 43556488

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethanone (CID 71940009) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethanone is O=C(CN1CCCC1c1cccc(F)c1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is XLFFQSJBBQFPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O/c22-19-8-3-7-17(13-19)20-9-4-11-23(20)15-21(25)24-12-10-16-5-1-2-6-18(16)14-24/h1-3,5-8,13,20H,4,9-12,14-15H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 338.43 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 71940009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).