5-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C18H20ClFN4O4 — CID 19820623

About 5-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

5-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 19820623) has the molecular formula C18H20ClFN4O4 and a molecular weight of 410.83 g/mol. Its IUPAC name is 5-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 19820623
• Molecular Formula: C18H20ClFN4O4
• Molecular Weight: 410.83 g/mol
• Exact Mass: 410.12
• IUPAC Name: 5-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: COC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC1N
• InChI: InChI=1S/C18H20ClFN4O4/c1-28-10-6-23(5-9(10)21)16-12(19)15-11(14(22)13(16)20)17(25)8(18(26)27)4-24(15)7-2-3-7/h4,7,9-10H,2-3,5-6,21-22H2,1H3,(H,26,27)
• InChIKey: YHINYJSGOMZMEH-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 123.81 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	410.83
LogP ≤ 5	1.57
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-7-(3-amino-4-methoxypyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 5-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 19820623) is 5-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 5-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 5-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is COC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC1N.

What is the InChIKey of 5-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is YHINYJSGOMZMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O4/c1-28-10-6-23(5-9(10)21)16-12(19)15-11(14(22)13(16)20)17(25)8(18(26)27)4-24(15)7-2-3-7/h4,7,9-10H,2-3,5-6,21-22H2,1H3,(H,26,27).

What are the key properties of 5-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

5-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 410.83 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 19820623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).