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

C27H28ClFN2O6 — CID 67381715

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

6-[[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(3-hydroxy-2,2-dimethylpropyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 67381715) has the molecular formula C27H28ClFN2O6 and a molecular weight of 530.98 g/mol. Its IUPAC name is 6-[[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(3-hydroxy-2,2-dimethylpropyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(3-hydroxy-2,2-dimethylpropyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 67381715
• Molecular Formula: C27H28ClFN2O6
• Molecular Weight: 530.98 g/mol
• Exact Mass: 530.16
• IUPAC Name: 6-[[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(3-hydroxy-2,2-dimethylpropyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1cc2c(cc1Cc1cc(N3CCCC3=O)cc(Cl)c1F)c(=O)c(C(=O)O)cn2CC(C)(C)CO
• InChI: InChI=1S/C27H28ClFN2O6/c1-27(2,14-32)13-30-12-19(26(35)36)25(34)18-9-15(22(37-3)11-21(18)30)7-16-8-17(10-20(28)24(16)29)31-6-4-5-23(31)33/h8-12,32H,4-7,13-14H2,1-3H3,(H,35,36)
• InChIKey: CQCKQXFAMGMZHK-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 109.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.98
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(3-hydroxy-2,2-dimethylpropyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid (CID 67381715) is 6-[[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(3-hydroxy-2,2-dimethylpropyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 6-[[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(3-hydroxy-2,2-dimethylpropyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid is COc1cc2c(cc1Cc1cc(N3CCCC3=O)cc(Cl)c1F)c(=O)c(C(=O)O)cn2CC(C)(C)CO.

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

The InChIKey is CQCKQXFAMGMZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN2O6/c1-27(2,14-32)13-30-12-19(26(35)36)25(34)18-9-15(22(37-3)11-21(18)30)7-16-8-17(10-20(28)24(16)29)31-6-4-5-23(31)33/h8-12,32H,4-7,13-14H2,1-3H3,(H,35,36).

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

6-[[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(3-hydroxy-2,2-dimethylpropyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 530.98 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-chloro-2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(3-hydroxy-2,2-dimethylpropyl)-7-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 67381715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).