6-[(2,5-difluorophenyl)methylamino]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid

C22H23F2N3O5 — CID 66985831

About 6-[(2,5-difluorophenyl)methylamino]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[(2,5-difluorophenyl)methylamino]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 66985831) has the molecular formula C22H23F2N3O5 and a molecular weight of 447.44 g/mol. Its IUPAC name is 6-[(2,5-difluorophenyl)methylamino]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(2,5-difluorophenyl)methylamino]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 66985831
• Molecular Formula: C22H23F2N3O5
• Molecular Weight: 447.44 g/mol
• Exact Mass: 447.16
• IUPAC Name: 6-[(2,5-difluorophenyl)methylamino]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: COc1nc2c(cc1NCc1cc(F)ccc1F)c(=O)c(C(=O)O)cn2C(CO)C(C)C
• InChI: InChI=1S/C22H23F2N3O5/c1-11(2)18(10-28)27-9-15(22(30)31)19(29)14-7-17(21(32-3)26-20(14)27)25-8-12-6-13(23)4-5-16(12)24/h4-7,9,11,18,25,28H,8,10H2,1-3H3,(H,30,31)
• InChIKey: LKMPXLFXKDJSLN-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 113.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.44
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-difluorophenyl)methylamino]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 6-[(2,5-difluorophenyl)methylamino]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 66985831) is 6-[(2,5-difluorophenyl)methylamino]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 6-[(2,5-difluorophenyl)methylamino]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-[(2,5-difluorophenyl)methylamino]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid is COc1nc2c(cc1NCc1cc(F)ccc1F)c(=O)c(C(=O)O)cn2C(CO)C(C)C.

What is the InChIKey of 6-[(2,5-difluorophenyl)methylamino]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is LKMPXLFXKDJSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O5/c1-11(2)18(10-28)27-9-15(22(30)31)19(29)14-7-17(21(32-3)26-20(14)27)25-8-12-6-13(23)4-5-16(12)24/h4-7,9,11,18,25,28H,8,10H2,1-3H3,(H,30,31).

What are the key properties of 6-[(2,5-difluorophenyl)methylamino]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?

6-[(2,5-difluorophenyl)methylamino]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 447.44 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,5-difluorophenyl)methylamino]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 66985831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).