3-bromo-5-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-hydroxypyridin-2-one

C30H21BrF2N2O6 — CID 163413234

About 3-bromo-5-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-hydroxypyridin-2-one

3-bromo-5-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-hydroxypyridin-2-one (PubChem CID 163413234) has the molecular formula C30H21BrF2N2O6 and a molecular weight of 623.41 g/mol. Its IUPAC name is 3-bromo-5-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-hydroxypyridin-2-one.

Molecular Properties

• Compound Name: 3-bromo-5-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-hydroxypyridin-2-one
• PubChem CID: 163413234
• Molecular Formula: C30H21BrF2N2O6
• Molecular Weight: 623.41 g/mol
• Exact Mass: 622.06
• IUPAC Name: 3-bromo-5-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-hydroxypyridin-2-one
• SMILES: COc1cc2nccc(Oc3ccc(CC(=O)c4cc(Br)c(=O)n(-c5ccc(F)cc5)c4O)cc3F)c2cc1OC
• InChI: InChI=1S/C30H21BrF2N2O6/c1-39-27-14-19-23(15-28(27)40-2)34-10-9-25(19)41-26-8-3-16(11-22(26)33)12-24(36)20-13-21(31)30(38)35(29(20)37)18-6-4-17(32)5-7-18/h3-11,13-15,37H,12H2,1-2H3
• InChIKey: VIHUMSAXGLBONU-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 99.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.41
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-hydroxypyridin-2-one?

The IUPAC name of 3-bromo-5-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-hydroxypyridin-2-one (CID 163413234) is 3-bromo-5-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-hydroxypyridin-2-one.

What is the SMILES notation for 3-bromo-5-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-hydroxypyridin-2-one?

The canonical SMILES for 3-bromo-5-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-hydroxypyridin-2-one is COc1cc2nccc(Oc3ccc(CC(=O)c4cc(Br)c(=O)n(-c5ccc(F)cc5)c4O)cc3F)c2cc1OC.

What is the InChIKey of 3-bromo-5-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-hydroxypyridin-2-one?

The InChIKey is VIHUMSAXGLBONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BrF2N2O6/c1-39-27-14-19-23(15-28(27)40-2)34-10-9-25(19)41-26-8-3-16(11-22(26)33)12-24(36)20-13-21(31)30(38)35(29(20)37)18-6-4-17(32)5-7-18/h3-11,13-15,37H,12H2,1-2H3.

What are the key properties of 3-bromo-5-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-hydroxypyridin-2-one?

3-bromo-5-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-hydroxypyridin-2-one has a molecular weight of 623.41 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-hydroxypyridin-2-one is sourced from PubChem (CID 163413234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).