5-amino-1-cyclopropyl-6,8-difluoro-7-(3-hydroxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid

C18H19F2N3O4S — CID 54357225

About 5-amino-1-cyclopropyl-6,8-difluoro-7-(3-hydroxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid

5-amino-1-cyclopropyl-6,8-difluoro-7-(3-hydroxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 54357225) has the molecular formula C18H19F2N3O4S and a molecular weight of 411.43 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-6,8-difluoro-7-(3-hydroxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-1-cyclopropyl-6,8-difluoro-7-(3-hydroxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 54357225
• Molecular Formula: C18H19F2N3O4S
• Molecular Weight: 411.43 g/mol
• Exact Mass: 411.11
• IUPAC Name: 5-amino-1-cyclopropyl-6,8-difluoro-7-(3-hydroxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid
• SMILES: CSC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1O
• InChI: InChI=1S/C18H19F2N3O4S/c1-28-10-6-22(5-9(10)24)16-12(19)14(21)11-15(13(16)20)23(7-2-3-7)4-8(17(11)25)18(26)27/h4,7,9-10,24H,2-3,5-6,21H2,1H3,(H,26,27)
• InChIKey: UJYKLFYMGWVHPG-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 108.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.43
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-6,8-difluoro-7-(3-hydroxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 5-amino-1-cyclopropyl-6,8-difluoro-7-(3-hydroxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid (CID 54357225) is 5-amino-1-cyclopropyl-6,8-difluoro-7-(3-hydroxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 5-amino-1-cyclopropyl-6,8-difluoro-7-(3-hydroxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 5-amino-1-cyclopropyl-6,8-difluoro-7-(3-hydroxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid is CSC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1O.

What is the InChIKey of 5-amino-1-cyclopropyl-6,8-difluoro-7-(3-hydroxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid?

The InChIKey is UJYKLFYMGWVHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O4S/c1-28-10-6-22(5-9(10)24)16-12(19)14(21)11-15(13(16)20)23(7-2-3-7)4-8(17(11)25)18(26)27/h4,7,9-10,24H,2-3,5-6,21H2,1H3,(H,26,27).

What are the key properties of 5-amino-1-cyclopropyl-6,8-difluoro-7-(3-hydroxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid?

5-amino-1-cyclopropyl-6,8-difluoro-7-(3-hydroxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 411.43 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-cyclopropyl-6,8-difluoro-7-(3-hydroxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 54357225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).