7-[4-[[5-bromo-3-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]imino-2-oxoindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C40H38BrFN8O9S — CID 11643654

About 7-[4-[[5-bromo-3-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]imino-2-oxoindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[4-[[5-bromo-3-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]imino-2-oxoindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 11643654) has the molecular formula C40H38BrFN8O9S and a molecular weight of 905.76 g/mol. Its IUPAC name is 7-[4-[[5-bromo-3-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]imino-2-oxoindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[5-bromo-3-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]imino-2-oxoindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 11643654
• Molecular Formula: C40H38BrFN8O9S
• Molecular Weight: 905.76 g/mol
• Exact Mass: 904.16
• IUPAC Name: 7-[4-[[5-bromo-3-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]imino-2-oxoindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1ncnc(NS(=O)(=O)c2ccc(/N=C3/C(=O)N(CN4CCN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)CC4C)c4ccc(Br)cc43)cc2)c1OC
• InChI: InChI=1S/C40H38BrFN8O9S/c1-21-17-47(33-29(42)16-27-32(35(33)57-2)49(24-8-9-24)18-28(34(27)51)40(53)54)13-14-48(21)20-50-30-12-5-22(41)15-26(30)31(39(50)52)45-23-6-10-25(11-7-23)60(55,56)46-37-36(58-3)38(59-4)44-19-43-37/h5-7,10-12,15-16,18-19,21,24H,8-9,13-14,17,20H2,1-4H3,(H,53,54)(H,43,44,46)/b45-31+
• InChIKey: VWSBGYNTZOPTSR-RKYKITMWSA-N
• XLogP: 5.19
• TPSA: 198.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.76
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[5-bromo-3-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]imino-2-oxoindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[5-bromo-3-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]imino-2-oxoindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 11643654) is 7-[4-[[5-bromo-3-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]imino-2-oxoindol-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-[[5-bromo-3-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]imino-2-oxoindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[[5-bromo-3-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]imino-2-oxoindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1ncnc(NS(=O)(=O)c2ccc(/N=C3/C(=O)N(CN4CCN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)CC4C)c4ccc(Br)cc43)cc2)c1OC.

What is the InChIKey of 7-[4-[[5-bromo-3-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]imino-2-oxoindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is VWSBGYNTZOPTSR-RKYKITMWSA-N. The full InChI is InChI=1S/C40H38BrFN8O9S/c1-21-17-47(33-29(42)16-27-32(35(33)57-2)49(24-8-9-24)18-28(34(27)51)40(53)54)13-14-48(21)20-50-30-12-5-22(41)15-26(30)31(39(50)52)45-23-6-10-25(11-7-23)60(55,56)46-37-36(58-3)38(59-4)44-19-43-37/h5-7,10-12,15-16,18-19,21,24H,8-9,13-14,17,20H2,1-4H3,(H,53,54)(H,43,44,46)/b45-31+.

What are the key properties of 7-[4-[[5-bromo-3-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]imino-2-oxoindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[4-[[5-bromo-3-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]imino-2-oxoindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 905.76 g/mol, XLogP of 5.19, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[5-bromo-3-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]imino-2-oxoindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11643654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).