2-[(4-fluorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C19H19FN2O3S — CID 110294793

IUPAC2-[(4-fluorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C1CN(S(=O)(=O)Cc2ccc(F)cc2)CC2c3ccccc3CCN12
InChIInChI=1S/C19H19FN2O3S/c20-16-7-5-14(6-8-16)13-26(24,25)21-11-18-17-4-2-1-3-15(17)9-10-22(18)19(23)12-21/h1-8,18H,9-13H2
InChIKeyQXWRPTJAQIKACY-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.10
Rot. Bonds3

About 2-[(4-fluorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

2-[(4-fluorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 110294793) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID110294793
Molecular FormulaC19H19FN2O3S
Molecular Weight374.44 g/mol
Exact Mass374.11
IUPAC Name2-[(4-fluorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C1CN(S(=O)(=O)Cc2ccc(F)cc2)CC2c3ccccc3CCN12
InChIInChI=1S/C19H19FN2O3S/c20-16-7-5-14(6-8-16)13-26(24,25)21-11-18-17-4-2-1-3-15(17)9-10-22(18)19(23)12-21/h1-8,18H,9-13H2
InChIKeyQXWRPTJAQIKACY-UHFFFAOYSA-N
XLogP2.10
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(4-fluorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one with MolForge

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Related Compounds

[2-(4-Fluoro-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-morpholin-4-yl-methanone
CID 3136118
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4789251
Azepan-1-yl-[2-(4-fluoro-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-methanone
CID 647346
[2-(4-Fluoro-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-piperidin-1-yl-methanone
CID 652247
2-(benzylsulfonyl)-1-(3,4-dihydroisoquinolin-2(1H)-yl)ethanone
CID 978260
N-Benzyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-methanesulfonamide
CID 1082605
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
CID 2533589
[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 2998266
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
CID 3163719
3,4-dihydro-1H-isoquinolin-2-yl-(1-ethylsulfonyl-4-piperidinyl)methanone
CID 3239824
2-{[1-(Propylsulfonyl)piperidin-4-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline
CID 3243177
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 16289085

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 110294793) is 2-[(4-fluorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is O=C1CN(S(=O)(=O)Cc2ccc(F)cc2)CC2c3ccccc3CCN12.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is QXWRPTJAQIKACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3S/c20-16-7-5-14(6-8-16)13-26(24,25)21-11-18-17-4-2-1-3-15(17)9-10-22(18)19(23)12-21/h1-8,18H,9-13H2.
What are the key properties of 2-[(4-fluorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
2-[(4-fluorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 374.44 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 110294793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).