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

C58H69B2F2N7O12 — CID 158653839

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

7-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane (PubChem CID 158653839) has the molecular formula C58H69B2F2N7O12 and a molecular weight of 1115.85 g/mol. Its IUPAC name is 7-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane.

Molecular Properties

• Compound Name: 7-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane
• PubChem CID: 158653839
• Molecular Formula: C58H69B2F2N7O12
• Molecular Weight: 1115.85 g/mol
• Exact Mass: 1115.52
• IUPAC Name: 7-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane
• SMILES: C.CCC1OB(O)c2cc(OCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)ccc21.NCC1OB(O)c2c(OCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cccc21
• InChI: InChI=1S/C29H33BFN3O6.C28H32BFN4O6.CH4/c1-2-27-20-7-6-19(14-23(20)30(38)40-27)39-13-3-8-32-9-11-33(12-10-32)26-16-25-21(15-24(26)31)28(35)22(29(36)37)17-34(25)18-4-5-18;30-21-13-19-22(34(17-5-6-17)16-20(27(19)35)28(36)37)14-23(21)33-10-8-32(9-11-33)7-2-12-39-24-4-1-3-18-25(15-31)40-29(38)26(18)24;/h6-7,14-18,27,38H,2-5,8-13H2,1H3,(H,36,37);1,3-4,13-14,16-17,25,38H,2,5-12,15,31H2,(H,36,37);1H4
• InChIKey: IBWOMGPVKSIJFO-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 234.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.85
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of 7-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane (CID 158653839) is 7-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane.

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

The canonical SMILES for 7-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane is C.CCC1OB(O)c2cc(OCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)ccc21.NCC1OB(O)c2c(OCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cccc21.

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

The InChIKey is IBWOMGPVKSIJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BFN3O6.C28H32BFN4O6.CH4/c1-2-27-20-7-6-19(14-23(20)30(38)40-27)39-13-3-8-32-9-11-33(12-10-32)26-16-25-21(15-24(26)31)28(35)22(29(36)37)17-34(25)18-4-5-18;30-21-13-19-22(34(17-5-6-17)16-20(27(19)35)28(36)37)14-23(21)33-10-8-32(9-11-33)7-2-12-39-24-4-1-3-18-25(15-31)40-29(38)26(18)24;/h6-7,14-18,27,38H,2-5,8-13H2,1H3,(H,36,37);1,3-4,13-14,16-17,25,38H,2,5-12,15,31H2,(H,36,37);1H4.

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

7-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane has a molecular weight of 1115.85 g/mol, XLogP of 5.05, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane is sourced from PubChem (CID 158653839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).