7-[(4E)-3-amino-4-formyloxyiminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C20H21FN4O6 — CID 25027676

About 7-[(4E)-3-amino-4-formyloxyiminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[(4E)-3-amino-4-formyloxyiminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 25027676) has the molecular formula C20H21FN4O6 and a molecular weight of 432.41 g/mol. Its IUPAC name is 7-[(4E)-3-amino-4-formyloxyiminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(4E)-3-amino-4-formyloxyiminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 25027676
• Molecular Formula: C20H21FN4O6
• Molecular Weight: 432.41 g/mol
• Exact Mass: 432.14
• IUPAC Name: 7-[(4E)-3-amino-4-formyloxyiminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CC/C(=N\OC=O)C(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C20H21FN4O6/c1-30-19-16-11(18(27)12(20(28)29)7-25(16)10-2-3-10)6-13(21)17(19)24-5-4-15(14(22)8-24)23-31-9-26/h6-7,9-10,14H,2-5,8,22H2,1H3,(H,28,29)/b23-15+
• InChIKey: FFIRUHXAGVYSBT-HZHRSRAPSA-N
• XLogP: 1.25
• TPSA: 136.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.41
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(4E)-3-amino-4-formyloxyiminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[(4E)-3-amino-4-formyloxyiminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 25027676) is 7-[(4E)-3-amino-4-formyloxyiminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[(4E)-3-amino-4-formyloxyiminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[(4E)-3-amino-4-formyloxyiminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CC/C(=N\OC=O)C(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 7-[(4E)-3-amino-4-formyloxyiminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is FFIRUHXAGVYSBT-HZHRSRAPSA-N. The full InChI is InChI=1S/C20H21FN4O6/c1-30-19-16-11(18(27)12(20(28)29)7-25(16)10-2-3-10)6-13(21)17(19)24-5-4-15(14(22)8-24)23-31-9-26/h6-7,9-10,14H,2-5,8,22H2,1H3,(H,28,29)/b23-15+.

What are the key properties of 7-[(4E)-3-amino-4-formyloxyiminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[(4E)-3-amino-4-formyloxyiminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 432.41 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4E)-3-amino-4-formyloxyiminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 25027676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).