1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C23H23FN4O7 — CID 140910512

About 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 140910512) has the molecular formula C23H23FN4O7 and a molecular weight of 486.46 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 140910512
• Molecular Formula: C23H23FN4O7
• Molecular Weight: 486.46 g/mol
• Exact Mass: 486.16
• IUPAC Name: 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C23H23FN4O7/c1-34-22-19-15(21(29)16(23(30)31)12-27(19)13-2-3-13)10-17(24)20(22)26-8-6-25(7-9-26)11-14-4-5-18(35-14)28(32)33/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H,30,31)
• InChIKey: QBOOQYSJMZCVIN-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 131.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.46
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 140910512) is 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is QBOOQYSJMZCVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O7/c1-34-22-19-15(21(29)16(23(30)31)12-27(19)13-2-3-13)10-17(24)20(22)26-8-6-25(7-9-26)11-14-4-5-18(35-14)28(32)33/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H,30,31).

What are the key properties of 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 486.46 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 140910512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).