6-[[3-chloro-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid

C26H25ClFN3O6 — CID 72560835

About 6-[[3-chloro-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid

6-[[3-chloro-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 72560835) has the molecular formula C26H25ClFN3O6 and a molecular weight of 529.95 g/mol. Its IUPAC name is 6-[[3-chloro-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[3-chloro-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 72560835
• Molecular Formula: C26H25ClFN3O6
• Molecular Weight: 529.95 g/mol
• Exact Mass: 529.14
• IUPAC Name: 6-[[3-chloro-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1cc2c(cc1Cc1cc(-c3noc(C)n3)cc(Cl)c1F)c(=O)c(C(=O)O)cn2C(CO)C(C)C
• InChI: InChI=1S/C26H25ClFN3O6/c1-12(2)21(11-32)31-10-18(26(34)35)24(33)17-7-14(22(36-4)9-20(17)31)5-15-6-16(8-19(27)23(15)28)25-29-13(3)37-30-25/h6-10,12,21,32H,5,11H2,1-4H3,(H,34,35)
• InChIKey: NCIXKBJARAKECM-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.95
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[3-chloro-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[[3-chloro-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid (CID 72560835) is 6-[[3-chloro-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[[3-chloro-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[[3-chloro-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid is COc1cc2c(cc1Cc1cc(-c3noc(C)n3)cc(Cl)c1F)c(=O)c(C(=O)O)cn2C(CO)C(C)C.

What is the InChIKey of 6-[[3-chloro-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is NCIXKBJARAKECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O6/c1-12(2)21(11-32)31-10-18(26(34)35)24(33)17-7-14(22(36-4)9-20(17)31)5-15-6-16(8-19(27)23(15)28)25-29-13(3)37-30-25/h6-10,12,21,32H,5,11H2,1-4H3,(H,34,35).

What are the key properties of 6-[[3-chloro-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid?

6-[[3-chloro-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 529.95 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-chloro-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 72560835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).