N-[5-[3-[1-(4-fluorophenyl)ethyl]-4-oxo-2H-pyrido[2,3-e][1,3]oxazin-6-yl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide

C35H32FN3O6S — CID 161177168

About N-[5-[3-[1-(4-fluorophenyl)ethyl]-4-oxo-2H-pyrido[2,3-e][1,3]oxazin-6-yl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide

N-[5-[3-[1-(4-fluorophenyl)ethyl]-4-oxo-2H-pyrido[2,3-e][1,3]oxazin-6-yl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide (PubChem CID 161177168) has the molecular formula C35H32FN3O6S and a molecular weight of 641.72 g/mol. Its IUPAC name is N-[5-[3-[1-(4-fluorophenyl)ethyl]-4-oxo-2H-pyrido[2,3-e][1,3]oxazin-6-yl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[3-[1-(4-fluorophenyl)ethyl]-4-oxo-2H-pyrido[2,3-e][1,3]oxazin-6-yl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
• PubChem CID: 161177168
• Molecular Formula: C35H32FN3O6S
• Molecular Weight: 641.72 g/mol
• Exact Mass: 641.20
• IUPAC Name: N-[5-[3-[1-(4-fluorophenyl)ethyl]-4-oxo-2H-pyrido[2,3-e][1,3]oxazin-6-yl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
• SMILES: CCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)C(=O)N(C(C)c3ccc(F)cc3)CO4)cc12
• InChI: InChI=1S/C35H32FN3O6S/c1-6-29(40)32-26-17-25(28(38(4)46(5,42)43)18-31(26)45-34(32)23-9-7-20(2)8-10-23)27-15-16-30-33(37-27)35(41)39(19-44-30)21(3)22-11-13-24(36)14-12-22/h7-18,21H,6,19H2,1-5H3
• InChIKey: TZKAHVHBYINTNZ-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 110.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.72
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[1-(4-fluorophenyl)ethyl]-4-oxo-2H-pyrido[2,3-e][1,3]oxazin-6-yl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[5-[3-[1-(4-fluorophenyl)ethyl]-4-oxo-2H-pyrido[2,3-e][1,3]oxazin-6-yl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide (CID 161177168) is N-[5-[3-[1-(4-fluorophenyl)ethyl]-4-oxo-2H-pyrido[2,3-e][1,3]oxazin-6-yl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[5-[3-[1-(4-fluorophenyl)ethyl]-4-oxo-2H-pyrido[2,3-e][1,3]oxazin-6-yl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[5-[3-[1-(4-fluorophenyl)ethyl]-4-oxo-2H-pyrido[2,3-e][1,3]oxazin-6-yl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide is CCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)C(=O)N(C(C)c3ccc(F)cc3)CO4)cc12.

What is the InChIKey of N-[5-[3-[1-(4-fluorophenyl)ethyl]-4-oxo-2H-pyrido[2,3-e][1,3]oxazin-6-yl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

The InChIKey is TZKAHVHBYINTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN3O6S/c1-6-29(40)32-26-17-25(28(38(4)46(5,42)43)18-31(26)45-34(32)23-9-7-20(2)8-10-23)27-15-16-30-33(37-27)35(41)39(19-44-30)21(3)22-11-13-24(36)14-12-22/h7-18,21H,6,19H2,1-5H3.

What are the key properties of N-[5-[3-[1-(4-fluorophenyl)ethyl]-4-oxo-2H-pyrido[2,3-e][1,3]oxazin-6-yl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

N-[5-[3-[1-(4-fluorophenyl)ethyl]-4-oxo-2H-pyrido[2,3-e][1,3]oxazin-6-yl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide has a molecular weight of 641.72 g/mol, XLogP of 7.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[1-(4-fluorophenyl)ethyl]-4-oxo-2H-pyrido[2,3-e][1,3]oxazin-6-yl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 161177168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).