6-[(2-fluoro-3-hydroxyphenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-(2-methoxyethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid

C25H30FN3O6 — CID 143833056

About 6-[(2-fluoro-3-hydroxyphenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-(2-methoxyethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[(2-fluoro-3-hydroxyphenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-(2-methoxyethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 143833056) has the molecular formula C25H30FN3O6 and a molecular weight of 487.53 g/mol. Its IUPAC name is 6-[(2-fluoro-3-hydroxyphenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-(2-methoxyethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(2-fluoro-3-hydroxyphenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-(2-methoxyethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 143833056
• Molecular Formula: C25H30FN3O6
• Molecular Weight: 487.53 g/mol
• Exact Mass: 487.21
• IUPAC Name: 6-[(2-fluoro-3-hydroxyphenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-(2-methoxyethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: COCCNc1nc2c(cc1Cc1cccc(O)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)(C)C
• InChI: InChI=1S/C25H30FN3O6/c1-25(2,3)19(13-30)29-12-17(24(33)34)21(32)16-11-15(10-14-6-5-7-18(31)20(14)26)22(28-23(16)29)27-8-9-35-4/h5-7,11-12,19,30-31H,8-10,13H2,1-4H3,(H,27,28)(H,33,34)/t19-/m1/s1
• InChIKey: RJLSLNANNQYLHK-LJQANCHMSA-N
• XLogP: 3.17
• TPSA: 133.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.53
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[(2-fluoro-3-hydroxyphenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-(2-methoxyethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 143833056) is 6-[(2-fluoro-3-hydroxyphenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-(2-methoxyethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

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

The canonical SMILES for 6-[(2-fluoro-3-hydroxyphenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-(2-methoxyethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid is COCCNc1nc2c(cc1Cc1cccc(O)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)(C)C.

What is the InChIKey of 6-[(2-fluoro-3-hydroxyphenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-(2-methoxyethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is RJLSLNANNQYLHK-LJQANCHMSA-N. The full InChI is InChI=1S/C25H30FN3O6/c1-25(2,3)19(13-30)29-12-17(24(33)34)21(32)16-11-15(10-14-6-5-7-18(31)20(14)26)22(28-23(16)29)27-8-9-35-4/h5-7,11-12,19,30-31H,8-10,13H2,1-4H3,(H,27,28)(H,33,34)/t19-/m1/s1.

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

6-[(2-fluoro-3-hydroxyphenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-(2-methoxyethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 487.53 g/mol, XLogP of 3.17, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-fluoro-3-hydroxyphenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-(2-methoxyethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 143833056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).