2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-fluoro-2,3-dihydroinden-1-one

C20H20FNO — CID 134155116

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-fluoro-2,3-dihydroinden-1-one
SMILESO=C1c2ccc(F)cc2CC1CCN1CCc2ccccc2C1
InChIInChI=1S/C20H20FNO/c21-18-5-6-19-17(12-18)11-15(20(19)23)8-10-22-9-7-14-3-1-2-4-16(14)13-22/h1-6,12,15H,7-11,13H2
InChIKeyQIGRVQBAYKSEIV-UHFFFAOYSA-N
MW309.38 g/mol
LogP3.63
Rot. Bonds3

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-fluoro-2,3-dihydroinden-1-one

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-fluoro-2,3-dihydroinden-1-one (PubChem CID 134155116) has the molecular formula C20H20FNO and a molecular weight of 309.38 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-fluoro-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-fluoro-2,3-dihydroinden-1-one
PubChem CID134155116
Molecular FormulaC20H20FNO
Molecular Weight309.38 g/mol
Exact Mass309.15
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-fluoro-2,3-dihydroinden-1-one
SMILESO=C1c2ccc(F)cc2CC1CCN1CCc2ccccc2C1
InChIInChI=1S/C20H20FNO/c21-18-5-6-19-17(12-18)11-15(20(19)23)8-10-22-9-7-14-3-1-2-4-16(14)13-22/h1-6,12,15H,7-11,13H2
InChIKeyQIGRVQBAYKSEIV-UHFFFAOYSA-N
XLogP3.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,5-dimethylpiperidine-1-carbonyl)-9H-fluoren-9-one
CID 3146156
1-Benzyl-4-(4-oxo-4-phenylbutyl)piperidine Hydrochloride
CID 14553361
5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride
CID 134133604
[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-phenyl-methanone
CID 1437062
[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-(4-fluoro-phenyl)-methanone
CID 1437837
(2,6-Difluoro-phenyl)-[4-(4-fluoro-benzoyl)-piperidin-1-yl]-methanone
CID 1438295
9H-fluoren-4-yl(piperidino)methanone
CID 2802294
6-[2-[4-(4-Fluorobenzoyl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 9930475
2-[2-[4-(4-Fluorobenzoyl)piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one
CID 9951008
5-Fluoro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one
CID 9951964
3-[[4-(4-Fluorobenzoyl)piperidin-1-yl]methyl]-2,3-dihydroinden-1-one
CID 44326982
4-(3,4-dihydroisoquinolin-2(1H)-yl)-1-(4-fluorophenyl)butan-1-one
CID 27620

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-fluoro-2,3-dihydroinden-1-one?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-fluoro-2,3-dihydroinden-1-one (CID 134155116) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-fluoro-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-fluoro-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-fluoro-2,3-dihydroinden-1-one is O=C1c2ccc(F)cc2CC1CCN1CCc2ccccc2C1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-fluoro-2,3-dihydroinden-1-one?
The InChIKey is QIGRVQBAYKSEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO/c21-18-5-6-19-17(12-18)11-15(20(19)23)8-10-22-9-7-14-3-1-2-4-16(14)13-22/h1-6,12,15H,7-11,13H2.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-fluoro-2,3-dihydroinden-1-one?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-fluoro-2,3-dihydroinden-1-one has a molecular weight of 309.38 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-fluoro-2,3-dihydroinden-1-one is sourced from PubChem (CID 134155116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).