4-[1-[2-(2-chlorophenyl)-6,8-dimethylquinolin-4-yl]ethenylamino]-2-fluoro-N-methyl-N-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide

C33H30ClFN4O2 — CID 177320011

About 4-[1-[2-(2-chlorophenyl)-6,8-dimethylquinolin-4-yl]ethenylamino]-2-fluoro-N-methyl-N-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide

4-[1-[2-(2-chlorophenyl)-6,8-dimethylquinolin-4-yl]ethenylamino]-2-fluoro-N-methyl-N-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide (PubChem CID 177320011) has the molecular formula C33H30ClFN4O2 and a molecular weight of 569.08 g/mol. Its IUPAC name is 4-[1-[2-(2-chlorophenyl)-6,8-dimethylquinolin-4-yl]ethenylamino]-2-fluoro-N-methyl-N-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[1-[2-(2-chlorophenyl)-6,8-dimethylquinolin-4-yl]ethenylamino]-2-fluoro-N-methyl-N-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide
• PubChem CID: 177320011
• Molecular Formula: C33H30ClFN4O2
• Molecular Weight: 569.08 g/mol
• Exact Mass: 568.20
• IUPAC Name: 4-[1-[2-(2-chlorophenyl)-6,8-dimethylquinolin-4-yl]ethenylamino]-2-fluoro-N-methyl-N-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide
• SMILES: C=C(Nc1ccc(C(=O)N(C)CCc2ncc(C)o2)c(F)c1)c1cc(-c2ccccc2Cl)nc2c(C)cc(C)cc12
• InChI: InChI=1S/C33H30ClFN4O2/c1-19-14-20(2)32-27(15-19)26(17-30(38-32)24-8-6-7-9-28(24)34)22(4)37-23-10-11-25(29(35)16-23)33(40)39(5)13-12-31-36-18-21(3)41-31/h6-11,14-18,37H,4,12-13H2,1-3,5H3
• InChIKey: PGMUJHKNVGPTAC-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.08
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(2-chlorophenyl)-6,8-dimethylquinolin-4-yl]ethenylamino]-2-fluoro-N-methyl-N-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide?

The IUPAC name of 4-[1-[2-(2-chlorophenyl)-6,8-dimethylquinolin-4-yl]ethenylamino]-2-fluoro-N-methyl-N-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide (CID 177320011) is 4-[1-[2-(2-chlorophenyl)-6,8-dimethylquinolin-4-yl]ethenylamino]-2-fluoro-N-methyl-N-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide.

What is the SMILES notation for 4-[1-[2-(2-chlorophenyl)-6,8-dimethylquinolin-4-yl]ethenylamino]-2-fluoro-N-methyl-N-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide?

The canonical SMILES for 4-[1-[2-(2-chlorophenyl)-6,8-dimethylquinolin-4-yl]ethenylamino]-2-fluoro-N-methyl-N-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide is C=C(Nc1ccc(C(=O)N(C)CCc2ncc(C)o2)c(F)c1)c1cc(-c2ccccc2Cl)nc2c(C)cc(C)cc12.

What is the InChIKey of 4-[1-[2-(2-chlorophenyl)-6,8-dimethylquinolin-4-yl]ethenylamino]-2-fluoro-N-methyl-N-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide?

The InChIKey is PGMUJHKNVGPTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClFN4O2/c1-19-14-20(2)32-27(15-19)26(17-30(38-32)24-8-6-7-9-28(24)34)22(4)37-23-10-11-25(29(35)16-23)33(40)39(5)13-12-31-36-18-21(3)41-31/h6-11,14-18,37H,4,12-13H2,1-3,5H3.

What are the key properties of 4-[1-[2-(2-chlorophenyl)-6,8-dimethylquinolin-4-yl]ethenylamino]-2-fluoro-N-methyl-N-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide?

4-[1-[2-(2-chlorophenyl)-6,8-dimethylquinolin-4-yl]ethenylamino]-2-fluoro-N-methyl-N-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide has a molecular weight of 569.08 g/mol, XLogP of 8.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-(2-chlorophenyl)-6,8-dimethylquinolin-4-yl]ethenylamino]-2-fluoro-N-methyl-N-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 177320011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).