7-[(1-carboxy-3-methylbutyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid

C19H20FN3O7 — CID 67024103

About 7-[(1-carboxy-3-methylbutyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid

7-[(1-carboxy-3-methylbutyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid (PubChem CID 67024103) has the molecular formula C19H20FN3O7 and a molecular weight of 421.38 g/mol. Its IUPAC name is 7-[(1-carboxy-3-methylbutyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(1-carboxy-3-methylbutyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 67024103
• Molecular Formula: C19H20FN3O7
• Molecular Weight: 421.38 g/mol
• Exact Mass: 421.13
• IUPAC Name: 7-[(1-carboxy-3-methylbutyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid
• SMILES: CC(C)CC(Nc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C19H20FN3O7/c1-8(2)5-13(19(27)28)21-14-12(20)6-10-15(16(14)23(29)30)22(9-3-4-9)7-11(17(10)24)18(25)26/h6-9,13,21H,3-5H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: MRDMNYLVYDZHBP-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 151.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.38
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[(1-carboxy-3-methylbutyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[(1-carboxy-3-methylbutyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid (CID 67024103) is 7-[(1-carboxy-3-methylbutyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid.

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

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

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

The InChIKey is MRDMNYLVYDZHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O7/c1-8(2)5-13(19(27)28)21-14-12(20)6-10-15(16(14)23(29)30)22(9-3-4-9)7-11(17(10)24)18(25)26/h6-9,13,21H,3-5H2,1-2H3,(H,25,26)(H,27,28).

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

7-[(1-carboxy-3-methylbutyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 421.38 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1-carboxy-3-methylbutyl)amino]-1-cyclopropyl-6-fluoro-8-nitro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 67024103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).