N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanesulfonamide

C20H21FN4O5S — CID 135745026

IUPACN-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanesulfonamide
SMILESCOc1ccc(F)cc1-c1cc(-c2noc(=O)[nH]2)c(NS(C)(=O)=O)c2c1CCN(C)C2
InChIInChI=1S/C20H21FN4O5S/c1-25-7-6-12-13(14-8-11(21)4-5-17(14)29-2)9-15(19-22-20(26)30-23-19)18(16(12)10-25)24-31(3,27)28/h4-5,8-9,24H,6-7,10H2,1-3H3,(H,22,23,26)
InChIKeyFXGWIMPVEJYVDE-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.20
Rot. Bonds5

About N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanesulfonamide

N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanesulfonamide (PubChem CID 135745026) has the molecular formula C20H21FN4O5S and a molecular weight of 448.48 g/mol. Its IUPAC name is N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanesulfonamide
PubChem CID135745026
Molecular FormulaC20H21FN4O5S
Molecular Weight448.48 g/mol
Exact Mass448.12
IUPAC NameN-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanesulfonamide
SMILESCOc1ccc(F)cc1-c1cc(-c2noc(=O)[nH]2)c(NS(C)(=O)=O)c2c1CCN(C)C2
InChIInChI=1S/C20H21FN4O5S/c1-25-7-6-12-13(14-8-11(21)4-5-17(14)29-2)9-15(19-22-20(26)30-23-19)18(16(12)10-25)24-31(3,27)28/h4-5,8-9,24H,6-7,10H2,1-3H3,(H,22,23,26)
InChIKeyFXGWIMPVEJYVDE-UHFFFAOYSA-N
XLogP2.20
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanesulfonamide?
The IUPAC name of N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanesulfonamide (CID 135745026) is N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanesulfonamide.
What is the SMILES notation for N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanesulfonamide?
The canonical SMILES for N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanesulfonamide is COc1ccc(F)cc1-c1cc(-c2noc(=O)[nH]2)c(NS(C)(=O)=O)c2c1CCN(C)C2.
What is the InChIKey of N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanesulfonamide?
The InChIKey is FXGWIMPVEJYVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O5S/c1-25-7-6-12-13(14-8-11(21)4-5-17(14)29-2)9-15(19-22-20(26)30-23-19)18(16(12)10-25)24-31(3,27)28/h4-5,8-9,24H,6-7,10H2,1-3H3,(H,22,23,26).
What are the key properties of N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanesulfonamide?
N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanesulfonamide has a molecular weight of 448.48 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanesulfonamide is sourced from PubChem (CID 135745026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).