3-benzyl-4-[[5-fluoro-4-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

C29H27FN4O4S — CID 67392859

About 3-benzyl-4-[[5-fluoro-4-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

3-benzyl-4-[[5-fluoro-4-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 67392859) has the molecular formula C29H27FN4O4S and a molecular weight of 546.62 g/mol. Its IUPAC name is 3-benzyl-4-[[5-fluoro-4-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-benzyl-4-[[5-fluoro-4-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
• PubChem CID: 67392859
• Molecular Formula: C29H27FN4O4S
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.17
• IUPAC Name: 3-benzyl-4-[[5-fluoro-4-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
• SMILES: CN1CCOc2cc(-c3ccccc3-c3nc(N(C)C(=O)C(CC(=O)O)Cc4ccccc4)sc3F)cnc21
• InChI: InChI=1S/C29H27FN4O4S/c1-33-12-13-38-23-15-20(17-31-27(23)33)21-10-6-7-11-22(21)25-26(30)39-29(32-25)34(2)28(37)19(16-24(35)36)14-18-8-4-3-5-9-18/h3-11,15,17,19H,12-14,16H2,1-2H3,(H,35,36)
• InChIKey: ZNQMJIXPIWPXSD-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[[5-fluoro-4-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?

The IUPAC name of 3-benzyl-4-[[5-fluoro-4-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 67392859) is 3-benzyl-4-[[5-fluoro-4-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

What is the SMILES notation for 3-benzyl-4-[[5-fluoro-4-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?

The canonical SMILES for 3-benzyl-4-[[5-fluoro-4-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is CN1CCOc2cc(-c3ccccc3-c3nc(N(C)C(=O)C(CC(=O)O)Cc4ccccc4)sc3F)cnc21.

What is the InChIKey of 3-benzyl-4-[[5-fluoro-4-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?

The InChIKey is ZNQMJIXPIWPXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O4S/c1-33-12-13-38-23-15-20(17-31-27(23)33)21-10-6-7-11-22(21)25-26(30)39-29(32-25)34(2)28(37)19(16-24(35)36)14-18-8-4-3-5-9-18/h3-11,15,17,19H,12-14,16H2,1-2H3,(H,35,36).

What are the key properties of 3-benzyl-4-[[5-fluoro-4-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?

3-benzyl-4-[[5-fluoro-4-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 546.62 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-4-[[5-fluoro-4-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67392859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).