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

C28H29ClF2N2O6 — CID 74340483

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

6-[[3-chloro-2,4-difluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 74340483) has the molecular formula C28H29ClF2N2O6 and a molecular weight of 563.00 g/mol. Its IUPAC name is 6-[[3-chloro-2,4-difluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[3-chloro-2,4-difluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 74340483
• Molecular Formula: C28H29ClF2N2O6
• Molecular Weight: 563.00 g/mol
• Exact Mass: 562.17
• IUPAC Name: 6-[[3-chloro-2,4-difluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1cc2c(cc1Cc1cc(N3CCCC3=O)c(F)c(Cl)c1F)c(=O)c(C(=O)O)cn2C(CO)C(C)(C)C
• InChI: InChI=1S/C28H29ClF2N2O6/c1-28(2,3)21(13-34)33-12-17(27(37)38)26(36)16-9-14(20(39-4)11-18(16)33)8-15-10-19(25(31)23(29)24(15)30)32-7-5-6-22(32)35/h9-12,21,34H,5-8,13H2,1-4H3,(H,37,38)
• InChIKey: UEKQHZUDUHNKMW-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 109.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.00
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[[3-chloro-2,4-difluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid (CID 74340483) is 6-[[3-chloro-2,4-difluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 6-[[3-chloro-2,4-difluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid is COc1cc2c(cc1Cc1cc(N3CCCC3=O)c(F)c(Cl)c1F)c(=O)c(C(=O)O)cn2C(CO)C(C)(C)C.

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

The InChIKey is UEKQHZUDUHNKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N2O6/c1-28(2,3)21(13-34)33-12-17(27(37)38)26(36)16-9-14(20(39-4)11-18(16)33)8-15-10-19(25(31)23(29)24(15)30)32-7-5-6-22(32)35/h9-12,21,34H,5-8,13H2,1-4H3,(H,37,38).

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

6-[[3-chloro-2,4-difluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 563.00 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-chloro-2,4-difluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 74340483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).