7-[4-[[3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C29H30FN7O6 — CID 135425076

About 7-[4-[[3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[4-[[3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 135425076) has the molecular formula C29H30FN7O6 and a molecular weight of 591.60 g/mol. Its IUPAC name is 7-[4-[[3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 135425076
• Molecular Formula: C29H30FN7O6
• Molecular Weight: 591.60 g/mol
• Exact Mass: 591.22
• IUPAC Name: 7-[4-[[3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCN(Cn3c(O)c(/N=N/C(N)=O)c4ccccc43)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C29H30FN7O6/c1-15-12-34(9-10-35(15)14-37-21-6-4-3-5-17(21)22(27(37)39)32-33-29(31)42)24-20(30)11-18-23(26(24)43-2)36(16-7-8-16)13-19(25(18)38)28(40)41/h3-6,11,13,15-16,39H,7-10,12,14H2,1-2H3,(H2,31,42)(H,40,41)/b33-32+
• InChIKey: AGIQOBYSJVOFIJ-ULIFNZDWSA-N
• XLogP: 4.17
• TPSA: 167.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.60
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 135425076) is 7-[4-[[3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 7-[4-[[3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCN(Cn3c(O)c(/N=N/C(N)=O)c4ccccc43)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

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

The InChIKey is AGIQOBYSJVOFIJ-ULIFNZDWSA-N. The full InChI is InChI=1S/C29H30FN7O6/c1-15-12-34(9-10-35(15)14-37-21-6-4-3-5-17(21)22(27(37)39)32-33-29(31)42)24-20(30)11-18-23(26(24)43-2)36(16-7-8-16)13-19(25(18)38)28(40)41/h3-6,11,13,15-16,39H,7-10,12,14H2,1-2H3,(H2,31,42)(H,40,41)/b33-32+.

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

7-[4-[[3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 591.60 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[3-(carbamoyldiazenyl)-2-hydroxyindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 135425076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).