6-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one

C21H22F2N2O — CID 25217887

IUPAC6-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(-c3ccc(F)c(F)c3)cc2CCN1CCN1CCCC1
InChIInChI=1S/C21H22F2N2O/c22-19-6-4-16(14-20(19)23)15-3-5-18-17(13-15)7-10-25(21(18)26)12-11-24-8-1-2-9-24/h3-6,13-14H,1-2,7-12H2
InChIKeyGYCYFTUXIPKESF-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.73
Rot. Bonds4

About 6-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one

6-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 25217887) has the molecular formula C21H22F2N2O and a molecular weight of 356.42 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID25217887
Molecular FormulaC21H22F2N2O
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name6-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(-c3ccc(F)c(F)c3)cc2CCN1CCN1CCCC1
InChIInChI=1S/C21H22F2N2O/c22-19-6-4-16(14-20(19)23)15-3-5-18-17(13-15)7-10-25(21(18)26)12-11-24-8-1-2-9-24/h3-6,13-14H,1-2,7-12H2
InChIKeyGYCYFTUXIPKESF-UHFFFAOYSA-N
XLogP3.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

Naphthalenediimide
CID 157464
2-Naphthalenyl-1-piperidinylmethanone
CID 593461
Naphthalen-2-yl(pyrrolidin-1-yl)methanone
CID 795353
2-(3-Dimethylamino-propyl)-benzo[de]isoquinoline-1,3-dione
CID 2834616
Azonafide
CID 9948896
N-ethyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25216680
N-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25216683
4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzonitrile
CID 25218017
N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25218397
2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 25218401
2-[(E)-2,3-diphenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 60198453
2-[(E)-3-(4-fluorophenyl)-2-(4-methylphenyl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 60198519

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one (CID 25217887) is 6-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(-c3ccc(F)c(F)c3)cc2CCN1CCN1CCCC1.
What is the InChIKey of 6-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is GYCYFTUXIPKESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O/c22-19-6-4-16(14-20(19)23)15-3-5-18-17(13-15)7-10-25(21(18)26)12-11-24-8-1-2-9-24/h3-6,13-14H,1-2,7-12H2.
What are the key properties of 6-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
6-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 356.42 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 25217887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).