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

C20H20FN3O2 — CID 25013221

IUPACN-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide
SMILESCOc1ccc(F)cc1-c1cc(C#N)c(NC(C)=O)c2c1CCN(C)C2
InChIInChI=1S/C20H20FN3O2/c1-12(25)23-20-13(10-22)8-16(15-6-7-24(2)11-18(15)20)17-9-14(21)4-5-19(17)26-3/h4-5,8-9H,6-7,11H2,1-3H3,(H,23,25)
InChIKeyHGGPWVJJAXSZGH-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.32
Rot. Bonds3

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

N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide (PubChem CID 25013221) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide.

Molecular Properties

Compound NameN-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide
PubChem CID25013221
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC NameN-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide
SMILESCOc1ccc(F)cc1-c1cc(C#N)c(NC(C)=O)c2c1CCN(C)C2
InChIInChI=1S/C20H20FN3O2/c1-12(25)23-20-13(10-22)8-16(15-6-7-24(2)11-18(15)20)17-9-14(21)4-5-19(17)26-3/h4-5,8-9H,6-7,11H2,1-3H3,(H,23,25)
InChIKeyHGGPWVJJAXSZGH-UHFFFAOYSA-N
XLogP3.32
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide?
The IUPAC name of N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide (CID 25013221) is N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide.
What is the SMILES notation for N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide?
The canonical SMILES for N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide is COc1ccc(F)cc1-c1cc(C#N)c(NC(C)=O)c2c1CCN(C)C2.
What is the InChIKey of N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide?
The InChIKey is HGGPWVJJAXSZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-12(25)23-20-13(10-22)8-16(15-6-7-24(2)11-18(15)20)17-9-14(21)4-5-19(17)26-3/h4-5,8-9H,6-7,11H2,1-3H3,(H,23,25).
What are the key properties of N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide?
N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide has a molecular weight of 353.40 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide is sourced from PubChem (CID 25013221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).