1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenyl)methyl]-1,8-naphthyridine-3-carboxylic acid

C22H21F3N2O5 — CID 58334881

About 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenyl)methyl]-1,8-naphthyridine-3-carboxylic acid

1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenyl)methyl]-1,8-naphthyridine-3-carboxylic acid (PubChem CID 58334881) has the molecular formula C22H21F3N2O5 and a molecular weight of 450.41 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenyl)methyl]-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenyl)methyl]-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 58334881
• Molecular Formula: C22H21F3N2O5
• Molecular Weight: 450.41 g/mol
• Exact Mass: 450.14
• IUPAC Name: 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenyl)methyl]-1,8-naphthyridine-3-carboxylic acid
• SMILES: COc1nc2c(cc1Cc1c(F)cc(F)cc1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C
• InChI: InChI=1S/C22H21F3N2O5/c1-10(2)18(9-28)27-8-15(22(30)31)19(29)14-5-11(21(32-3)26-20(14)27)4-13-16(24)6-12(23)7-17(13)25/h5-8,10,18,28H,4,9H2,1-3H3,(H,30,31)/t18-/m1/s1
• InChIKey: ICGAEPLCISIORM-GOSISDBHSA-N
• XLogP: 3.30
• TPSA: 101.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.41
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenyl)methyl]-1,8-naphthyridine-3-carboxylic acid (CID 58334881) is 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenyl)methyl]-1,8-naphthyridine-3-carboxylic acid.

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

The canonical SMILES for 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenyl)methyl]-1,8-naphthyridine-3-carboxylic acid is COc1nc2c(cc1Cc1c(F)cc(F)cc1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C.

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

The InChIKey is ICGAEPLCISIORM-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21F3N2O5/c1-10(2)18(9-28)27-8-15(22(30)31)19(29)14-5-11(21(32-3)26-20(14)27)4-13-16(24)6-12(23)7-17(13)25/h5-8,10,18,28H,4,9H2,1-3H3,(H,30,31)/t18-/m1/s1.

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

1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenyl)methyl]-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 450.41 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenyl)methyl]-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 58334881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).