6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

C23H23ClFNO5 — CID 5277149

About 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 5277149) has the molecular formula C23H23ClFNO5 and a molecular weight of 447.89 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 5277149
• Molecular Formula: C23H23ClFNO5
• Molecular Weight: 447.89 g/mol
• Exact Mass: 447.12
• IUPAC Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1cc(Cc2cccc(Cl)c2F)cc2c(=O)c(C(=O)O)cn([C@H](CO)C(C)C)c12
• InChI: InChI=1S/C23H23ClFNO5/c1-12(2)18(11-27)26-10-16(23(29)30)22(28)15-8-13(9-19(31-3)21(15)26)7-14-5-4-6-17(24)20(14)25/h4-6,8-10,12,18,27H,7,11H2,1-3H3,(H,29,30)/t18-/m1/s1
• InChIKey: JNYBKWDJVPCICG-GOSISDBHSA-N
• XLogP: 4.28
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.89
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 5277149) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1cc(Cc2cccc(Cl)c2F)cc2c(=O)c(C(=O)O)cn([C@H](CO)C(C)C)c12.

What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JNYBKWDJVPCICG-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23ClFNO5/c1-12(2)18(11-27)26-10-16(23(29)30)22(28)15-8-13(9-19(31-3)21(15)26)7-14-5-4-6-17(24)20(14)25/h4-6,8-10,12,18,27H,7,11H2,1-3H3,(H,29,30)/t18-/m1/s1.

What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 447.89 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 5277149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).