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

C28H30BFN4O8 — CID 58277135

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

1-cyclopropyl-6-fluoro-7-[4-[3-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 58277135) has the molecular formula C28H30BFN4O8 and a molecular weight of 580.38 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[3-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[4-[3-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 58277135
• Molecular Formula: C28H30BFN4O8
• Molecular Weight: 580.38 g/mol
• Exact Mass: 580.21
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[4-[3-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCCOc4cccc5c4B(O)OC5C[N+](=O)[O-])CC3)c(F)cc2c1=O
• InChI: InChI=1S/C28H30BFN4O8/c30-21-13-19-22(33(17-5-6-17)15-20(27(19)35)28(36)37)14-23(21)32-10-8-31(9-11-32)7-2-12-41-24-4-1-3-18-25(16-34(39)40)42-29(38)26(18)24/h1,3-4,13-15,17,25,38H,2,5-12,16H2,(H,36,37)
• InChIKey: KNLVBVKGPKYBMK-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 147.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.38
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 1-cyclopropyl-6-fluoro-7-[4-[3-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[3-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 58277135) is 1-cyclopropyl-6-fluoro-7-[4-[3-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[3-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCCOc4cccc5c4B(O)OC5C[N+](=O)[O-])CC3)c(F)cc2c1=O.

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

The InChIKey is KNLVBVKGPKYBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BFN4O8/c30-21-13-19-22(33(17-5-6-17)15-20(27(19)35)28(36)37)14-23(21)32-10-8-31(9-11-32)7-2-12-41-24-4-1-3-18-25(16-34(39)40)42-29(38)26(18)24/h1,3-4,13-15,17,25,38H,2,5-12,16H2,(H,36,37).

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

1-cyclopropyl-6-fluoro-7-[4-[3-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 580.38 g/mol, XLogP of 1.80, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[4-[3-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 58277135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).