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

C19H19FN4O3 — CID 135745025

IUPAC3-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCOc1ccc(F)cc1-c1cc(-c2noc(=O)[nH]2)c(N)c2c1CCN(C)C2
InChIInChI=1S/C19H19FN4O3/c1-24-6-5-11-12(13-7-10(20)3-4-16(13)26-2)8-14(17(21)15(11)9-24)18-22-19(25)27-23-18/h3-4,7-8H,5-6,9,21H2,1-2H3,(H,22,23,25)
InChIKeyATAKXPJCZGFQIJ-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.41
Rot. Bonds3

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

3-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135745025) has the molecular formula C19H19FN4O3 and a molecular weight of 370.38 g/mol. Its IUPAC name is 3-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135745025
Molecular FormulaC19H19FN4O3
Molecular Weight370.38 g/mol
Exact Mass370.14
IUPAC Name3-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCOc1ccc(F)cc1-c1cc(-c2noc(=O)[nH]2)c(N)c2c1CCN(C)C2
InChIInChI=1S/C19H19FN4O3/c1-24-6-5-11-12(13-7-10(20)3-4-16(13)26-2)8-14(17(21)15(11)9-24)18-22-19(25)27-23-18/h3-4,7-8H,5-6,9,21H2,1-2H3,(H,22,23,25)
InChIKeyATAKXPJCZGFQIJ-UHFFFAOYSA-N
XLogP2.41
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4H-1,2,4-oxadiazol-5-one (CID 135745025) is 3-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4H-1,2,4-oxadiazol-5-one is COc1ccc(F)cc1-c1cc(-c2noc(=O)[nH]2)c(N)c2c1CCN(C)C2.
What is the InChIKey of 3-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is ATAKXPJCZGFQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3/c1-24-6-5-11-12(13-7-10(20)3-4-16(13)26-2)8-14(17(21)15(11)9-24)18-22-19(25)27-23-18/h3-4,7-8H,5-6,9,21H2,1-2H3,(H,22,23,25).
What are the key properties of 3-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4H-1,2,4-oxadiazol-5-one?
3-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 370.38 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135745025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).