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]acetamide

C21H21FN4O4 — CID 135745027

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]acetamide
SMILESCOc1ccc(F)cc1-c1cc(-c2noc(=O)[nH]2)c(NC(C)=O)c2c1CCN(C)C2
InChIInChI=1S/C21H21FN4O4/c1-11(27)23-19-16(20-24-21(28)30-25-20)9-14(13-6-7-26(2)10-17(13)19)15-8-12(22)4-5-18(15)29-3/h4-5,8-9H,6-7,10H2,1-3H3,(H,23,27)(H,24,25,28)
InChIKeyVWSBECLXSDOIME-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.79
Rot. Bonds4

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]acetamide

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]acetamide (PubChem CID 135745027) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 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]acetamide.

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]acetamide
PubChem CID135745027
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
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]acetamide
SMILESCOc1ccc(F)cc1-c1cc(-c2noc(=O)[nH]2)c(NC(C)=O)c2c1CCN(C)C2
InChIInChI=1S/C21H21FN4O4/c1-11(27)23-19-16(20-24-21(28)30-25-20)9-14(13-6-7-26(2)10-17(13)19)15-8-12(22)4-5-18(15)29-3/h4-5,8-9H,6-7,10H2,1-3H3,(H,23,27)(H,24,25,28)
InChIKeyVWSBECLXSDOIME-UHFFFAOYSA-N
XLogP2.79
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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]acetamide with MolForge

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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]acetamide?
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]acetamide (CID 135745027) 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]acetamide.
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]acetamide?
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]acetamide is COc1ccc(F)cc1-c1cc(-c2noc(=O)[nH]2)c(NC(C)=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]acetamide?
The InChIKey is VWSBECLXSDOIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-11(27)23-19-16(20-24-21(28)30-25-20)9-14(13-6-7-26(2)10-17(13)19)15-8-12(22)4-5-18(15)29-3/h4-5,8-9H,6-7,10H2,1-3H3,(H,23,27)(H,24,25,28).
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]acetamide?
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]acetamide has a molecular weight of 412.42 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]acetamide is sourced from PubChem (CID 135745027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).