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

C26H23FN2O2 — CID 118916601

IUPAC2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide
SMILESCOc1cccc(-c2ccc(CNC(=O)C(C)c3ccccc3F)c3cnccc23)c1
InChIInChI=1S/C26H23FN2O2/c1-17(21-8-3-4-9-25(21)27)26(30)29-15-19-10-11-22(23-12-13-28-16-24(19)23)18-6-5-7-20(14-18)31-2/h3-14,16-17H,15H2,1-2H3,(H,29,30)
InChIKeyJPAVSGMNXFJBEN-UHFFFAOYSA-N
MW414.48 g/mol
LogP5.47
Rot. Bonds6

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

2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide (PubChem CID 118916601) has the molecular formula C26H23FN2O2 and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide
PubChem CID118916601
Molecular FormulaC26H23FN2O2
Molecular Weight414.48 g/mol
Exact Mass414.17
IUPAC Name2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide
SMILESCOc1cccc(-c2ccc(CNC(=O)C(C)c3ccccc3F)c3cnccc23)c1
InChIInChI=1S/C26H23FN2O2/c1-17(21-8-3-4-9-25(21)27)26(30)29-15-19-10-11-22(23-12-13-28-16-24(19)23)18-6-5-7-20(14-18)31-2/h3-14,16-17H,15H2,1-2H3,(H,29,30)
InChIKeyJPAVSGMNXFJBEN-UHFFFAOYSA-N
XLogP5.47
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide?
The IUPAC name of 2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide (CID 118916601) is 2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide.
What is the SMILES notation for 2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide?
The canonical SMILES for 2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide is COc1cccc(-c2ccc(CNC(=O)C(C)c3ccccc3F)c3cnccc23)c1.
What is the InChIKey of 2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide?
The InChIKey is JPAVSGMNXFJBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O2/c1-17(21-8-3-4-9-25(21)27)26(30)29-15-19-10-11-22(23-12-13-28-16-24(19)23)18-6-5-7-20(14-18)31-2/h3-14,16-17H,15H2,1-2H3,(H,29,30).
What are the key properties of 2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide?
2-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide has a molecular weight of 414.48 g/mol, XLogP of 5.47, 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]propanamide is sourced from PubChem (CID 118916601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).