7-[(5-acetamido-1-carboxypentyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid

C21H23FN4O8 — CID 23154651

About 7-[(5-acetamido-1-carboxypentyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid

7-[(5-acetamido-1-carboxypentyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid (PubChem CID 23154651) has the molecular formula C21H23FN4O8 and a molecular weight of 478.43 g/mol. Its IUPAC name is 7-[(5-acetamido-1-carboxypentyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(5-acetamido-1-carboxypentyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 23154651
• Molecular Formula: C21H23FN4O8
• Molecular Weight: 478.43 g/mol
• Exact Mass: 478.15
• IUPAC Name: 7-[(5-acetamido-1-carboxypentyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid
• SMILES: CC(=O)NCCCCC(Nc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C21H23FN4O8/c1-10(27)23-7-3-2-4-15(21(31)32)24-16-14(22)8-12-17(18(16)26(33)34)25(11-5-6-11)9-13(19(12)28)20(29)30/h8-9,11,15,24H,2-7H2,1H3,(H,23,27)(H,29,30)(H,31,32)
• InChIKey: KXVUCUBVZCLXCG-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 180.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.43
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(5-acetamido-1-carboxypentyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[(5-acetamido-1-carboxypentyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid (CID 23154651) is 7-[(5-acetamido-1-carboxypentyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[(5-acetamido-1-carboxypentyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[(5-acetamido-1-carboxypentyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid is CC(=O)NCCCCC(Nc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1[N+](=O)[O-])C(=O)O.

What is the InChIKey of 7-[(5-acetamido-1-carboxypentyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is KXVUCUBVZCLXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O8/c1-10(27)23-7-3-2-4-15(21(31)32)24-16-14(22)8-12-17(18(16)26(33)34)25(11-5-6-11)9-13(19(12)28)20(29)30/h8-9,11,15,24H,2-7H2,1H3,(H,23,27)(H,29,30)(H,31,32).

What are the key properties of 7-[(5-acetamido-1-carboxypentyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid?

7-[(5-acetamido-1-carboxypentyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 478.43 g/mol, XLogP of 2.25, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(5-acetamido-1-carboxypentyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 23154651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).