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

C24H23FN4O5 — CID 153454268

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

1-cyclopropyl-6-fluoro-7-[4-[(5-isocyanofuran-2-yl)methyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 153454268) has the molecular formula C24H23FN4O5 and a molecular weight of 466.47 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[(5-isocyanofuran-2-yl)methyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[4-[(5-isocyanofuran-2-yl)methyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 153454268
• Molecular Formula: C24H23FN4O5
• Molecular Weight: 466.47 g/mol
• Exact Mass: 466.17
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[4-[(5-isocyanofuran-2-yl)methyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: [C-]#[N+]c1ccc(CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)CC2)o1
• InChI: InChI=1S/C24H23FN4O5/c1-26-19-6-5-15(34-19)12-27-7-9-28(10-8-27)21-18(25)11-16-20(23(21)33-2)29(14-3-4-14)13-17(22(16)30)24(31)32/h5-6,11,13-14H,3-4,7-10,12H2,2H3,(H,31,32)
• InChIKey: XMUKJINRWSSMMV-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 92.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.47
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[(5-isocyanofuran-2-yl)methyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 153454268) is 1-cyclopropyl-6-fluoro-7-[4-[(5-isocyanofuran-2-yl)methyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[(5-isocyanofuran-2-yl)methyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is [C-]#[N+]c1ccc(CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)CC2)o1.

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

The InChIKey is XMUKJINRWSSMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O5/c1-26-19-6-5-15(34-19)12-27-7-9-28(10-8-27)21-18(25)11-16-20(23(21)33-2)29(14-3-4-14)13-17(22(16)30)24(31)32/h5-6,11,13-14H,3-4,7-10,12H2,2H3,(H,31,32).

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

1-cyclopropyl-6-fluoro-7-[4-[(5-isocyanofuran-2-yl)methyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 466.47 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[4-[(5-isocyanofuran-2-yl)methyl]piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 153454268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).