3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(2-fluoro-4-methoxyphenyl)-1-propan-2-ylpyridin-4-one

C33H30FN3O6 — CID 158979652

About 3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(2-fluoro-4-methoxyphenyl)-1-propan-2-ylpyridin-4-one

3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(2-fluoro-4-methoxyphenyl)-1-propan-2-ylpyridin-4-one (PubChem CID 158979652) has the molecular formula C33H30FN3O6 and a molecular weight of 583.62 g/mol. Its IUPAC name is 3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(2-fluoro-4-methoxyphenyl)-1-propan-2-ylpyridin-4-one.

Molecular Properties

• Compound Name: 3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(2-fluoro-4-methoxyphenyl)-1-propan-2-ylpyridin-4-one
• PubChem CID: 158979652
• Molecular Formula: C33H30FN3O6
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.21
• IUPAC Name: 3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(2-fluoro-4-methoxyphenyl)-1-propan-2-ylpyridin-4-one
• SMILES: COc1ccc(-c2cn(C(C)C)cc(C(=O)Cc3ccc(Oc4ccnc5cc(OC)c(OC)cc45)cn3)c2=O)c(F)c1
• InChI: InChI=1S/C33H30FN3O6/c1-19(2)37-17-25(23-9-8-21(40-3)13-27(23)34)33(39)26(18-37)29(38)12-20-6-7-22(16-36-20)43-30-10-11-35-28-15-32(42-5)31(41-4)14-24(28)30/h6-11,13-19H,12H2,1-5H3
• InChIKey: JOVHYDASCIJYLZ-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 101.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(2-fluoro-4-methoxyphenyl)-1-propan-2-ylpyridin-4-one?

The IUPAC name of 3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(2-fluoro-4-methoxyphenyl)-1-propan-2-ylpyridin-4-one (CID 158979652) is 3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(2-fluoro-4-methoxyphenyl)-1-propan-2-ylpyridin-4-one.

What is the SMILES notation for 3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(2-fluoro-4-methoxyphenyl)-1-propan-2-ylpyridin-4-one?

The canonical SMILES for 3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(2-fluoro-4-methoxyphenyl)-1-propan-2-ylpyridin-4-one is COc1ccc(-c2cn(C(C)C)cc(C(=O)Cc3ccc(Oc4ccnc5cc(OC)c(OC)cc45)cn3)c2=O)c(F)c1.

What is the InChIKey of 3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(2-fluoro-4-methoxyphenyl)-1-propan-2-ylpyridin-4-one?

The InChIKey is JOVHYDASCIJYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O6/c1-19(2)37-17-25(23-9-8-21(40-3)13-27(23)34)33(39)26(18-37)29(38)12-20-6-7-22(16-36-20)43-30-10-11-35-28-15-32(42-5)31(41-4)14-24(28)30/h6-11,13-19H,12H2,1-5H3.

What are the key properties of 3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(2-fluoro-4-methoxyphenyl)-1-propan-2-ylpyridin-4-one?

3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(2-fluoro-4-methoxyphenyl)-1-propan-2-ylpyridin-4-one has a molecular weight of 583.62 g/mol, XLogP of 6.42, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(2-fluoro-4-methoxyphenyl)-1-propan-2-ylpyridin-4-one is sourced from PubChem (CID 158979652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).