2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide

C25H21FN2O2 — CID 118916589

IUPAC2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide
SMILESCOc1cccc(-c2ccc(CNC(=O)Cc3ccccc3F)c3cnccc23)c1
InChIInChI=1S/C25H21FN2O2/c1-30-20-7-4-6-17(13-20)21-10-9-19(23-16-27-12-11-22(21)23)15-28-25(29)14-18-5-2-3-8-24(18)26/h2-13,16H,14-15H2,1H3,(H,28,29)
InChIKeyAHGWBITZFPWWCE-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.91
Rot. Bonds6

About 2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide

2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide (PubChem CID 118916589) has the molecular formula C25H21FN2O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide
PubChem CID118916589
Molecular FormulaC25H21FN2O2
Molecular Weight400.45 g/mol
Exact Mass400.16
IUPAC Name2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide
SMILESCOc1cccc(-c2ccc(CNC(=O)Cc3ccccc3F)c3cnccc23)c1
InChIInChI=1S/C25H21FN2O2/c1-30-20-7-4-6-17(13-20)21-10-9-19(23-16-27-12-11-22(21)23)15-28-25(29)14-18-5-2-3-8-24(18)26/h2-13,16H,14-15H2,1H3,(H,28,29)
InChIKeyAHGWBITZFPWWCE-UHFFFAOYSA-N
XLogP4.91
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[(1R)-1-(3-methoxyphenyl)ethyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 86764444
N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
CID 121363564
US9914740, VIII-6
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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide?
The IUPAC name of 2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide (CID 118916589) is 2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide.
What is the SMILES notation for 2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide?
The canonical SMILES for 2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide is COc1cccc(-c2ccc(CNC(=O)Cc3ccccc3F)c3cnccc23)c1.
What is the InChIKey of 2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide?
The InChIKey is AHGWBITZFPWWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2/c1-30-20-7-4-6-17(13-20)21-10-9-19(23-16-27-12-11-22(21)23)15-28-25(29)14-18-5-2-3-8-24(18)26/h2-13,16H,14-15H2,1H3,(H,28,29).
What are the key properties of 2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide?
2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide has a molecular weight of 400.45 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]acetamide is sourced from PubChem (CID 118916589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).