1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C29H33BFN3O6 — CID 58277123

About 1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 58277123) has the molecular formula C29H33BFN3O6 and a molecular weight of 549.41 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 58277123
• Molecular Formula: C29H33BFN3O6
• Molecular Weight: 549.41 g/mol
• Exact Mass: 549.24
• IUPAC Name: 1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCC1OB(O)c2c(OCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cccc21
• InChI: InChI=1S/C29H33BFN3O6/c1-2-25-19-5-3-6-26(27(19)30(38)40-25)39-14-4-9-32-10-12-33(13-11-32)24-16-23-20(15-22(24)31)28(35)21(29(36)37)17-34(23)18-7-8-18/h3,5-6,15-18,25,38H,2,4,7-14H2,1H3,(H,36,37)
• InChIKey: DSXRYWLHQFMIPL-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 104.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.41
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 58277123) is 1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCC1OB(O)c2c(OCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cccc21.

What is the InChIKey of 1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is DSXRYWLHQFMIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BFN3O6/c1-2-25-19-5-3-6-26(27(19)30(38)40-25)39-14-4-9-32-10-12-33(13-11-32)24-16-23-20(15-22(24)31)28(35)21(29(36)37)17-34(23)18-7-8-18/h3,5-6,15-18,25,38H,2,4,7-14H2,1H3,(H,36,37).

What are the key properties of 1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 549.41 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 58277123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).