7-[(3,4-difluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylic acid

C21H20F2N2O4 — CID 76764963

About 7-[(3,4-difluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylic acid

7-[(3,4-difluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylic acid (PubChem CID 76764963) has the molecular formula C21H20F2N2O4 and a molecular weight of 402.40 g/mol. Its IUPAC name is 7-[(3,4-difluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(3,4-difluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylic acid
• PubChem CID: 76764963
• Molecular Formula: C21H20F2N2O4
• Molecular Weight: 402.40 g/mol
• Exact Mass: 402.14
• IUPAC Name: 7-[(3,4-difluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylic acid
• SMILES: CC(C)C(CO)n1cc(C(=O)O)c(=O)c2ncc(Cc3ccc(F)c(F)c3)cc21
• InChI: InChI=1S/C21H20F2N2O4/c1-11(2)18(10-26)25-9-14(21(28)29)20(27)19-17(25)7-13(8-24-19)5-12-3-4-15(22)16(23)6-12/h3-4,6-9,11,18,26H,5,10H2,1-2H3,(H,28,29)
• InChIKey: QXRLGYYYJFVANY-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 92.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.40
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-difluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[(3,4-difluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylic acid (CID 76764963) is 7-[(3,4-difluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 7-[(3,4-difluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-[(3,4-difluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylic acid is CC(C)C(CO)n1cc(C(=O)O)c(=O)c2ncc(Cc3ccc(F)c(F)c3)cc21.

What is the InChIKey of 7-[(3,4-difluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylic acid?

The InChIKey is QXRLGYYYJFVANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O4/c1-11(2)18(10-26)25-9-14(21(28)29)20(27)19-17(25)7-13(8-24-19)5-12-3-4-15(22)16(23)6-12/h3-4,6-9,11,18,26H,5,10H2,1-2H3,(H,28,29).

What are the key properties of 7-[(3,4-difluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylic acid?

7-[(3,4-difluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylic acid has a molecular weight of 402.40 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3,4-difluorophenyl)methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 76764963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).