7-[4-[[5-bromo-3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C27H25BrFN7O5 — CID 135446080

About 7-[4-[[5-bromo-3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[5-bromo-3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 135446080) has the molecular formula C27H25BrFN7O5 and a molecular weight of 626.44 g/mol. Its IUPAC name is 7-[4-[[5-bromo-3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[5-bromo-3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 135446080
• Molecular Formula: C27H25BrFN7O5
• Molecular Weight: 626.44 g/mol
• Exact Mass: 625.11
• IUPAC Name: 7-[4-[[5-bromo-3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: NC(=O)/N=N/c1c(O)n(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c2ccc(Br)cc12
• InChI: InChI=1S/C27H25BrFN7O5/c28-14-1-4-20-16(9-14)23(31-32-27(30)41)25(38)36(20)13-33-5-7-34(8-6-33)22-11-21-17(10-19(22)29)24(37)18(26(39)40)12-35(21)15-2-3-15/h1,4,9-12,15,38H,2-3,5-8,13H2,(H2,30,41)(H,39,40)/b32-31+
• InChIKey: QLHKUGZOTUDSHA-QNEJGDQOSA-N
• XLogP: 4.54
• TPSA: 158.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.44
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-[4-[[5-bromo-3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 135446080) is 7-[4-[[5-bromo-3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 7-[4-[[5-bromo-3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is NC(=O)/N=N/c1c(O)n(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c2ccc(Br)cc12.

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

The InChIKey is QLHKUGZOTUDSHA-QNEJGDQOSA-N. The full InChI is InChI=1S/C27H25BrFN7O5/c28-14-1-4-20-16(9-14)23(31-32-27(30)41)25(38)36(20)13-33-5-7-34(8-6-33)22-11-21-17(10-19(22)29)24(37)18(26(39)40)12-35(21)15-2-3-15/h1,4,9-12,15,38H,2-3,5-8,13H2,(H2,30,41)(H,39,40)/b32-31+.

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

7-[4-[[5-bromo-3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 626.44 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[5-bromo-3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 135446080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).