5-fluoro-2-[[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]-methylamino]methyl]-N-methylbenzamide

C29H27F2N5O5S — CID 24872678

About 5-fluoro-2-[[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]-methylamino]methyl]-N-methylbenzamide

5-fluoro-2-[[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]-methylamino]methyl]-N-methylbenzamide (PubChem CID 24872678) has the molecular formula C29H27F2N5O5S and a molecular weight of 595.63 g/mol. Its IUPAC name is 5-fluoro-2-[[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 5-fluoro-2-[[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]-methylamino]methyl]-N-methylbenzamide
• PubChem CID: 24872678
• Molecular Formula: C29H27F2N5O5S
• Molecular Weight: 595.63 g/mol
• Exact Mass: 595.17
• IUPAC Name: 5-fluoro-2-[[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]-methylamino]methyl]-N-methylbenzamide
• SMILES: CNC(=O)c1cc(F)ccc1CN(C)S(=O)(=O)N(C)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
• InChI: InChI=1S/C29H27F2N5O5S/c1-32-28(38)22-13-20(31)11-8-18(22)15-34(2)42(40,41)35(3)26-21-5-4-12-33-25(21)27(37)24-23(26)16-36(29(24)39)14-17-6-9-19(30)10-7-17/h4-13,37H,14-16H2,1-3H3,(H,32,38)
• InChIKey: YRNGKRVTGBWMHA-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 123.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.63
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]-methylamino]methyl]-N-methylbenzamide?

The IUPAC name of 5-fluoro-2-[[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]-methylamino]methyl]-N-methylbenzamide (CID 24872678) is 5-fluoro-2-[[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]-methylamino]methyl]-N-methylbenzamide.

What is the SMILES notation for 5-fluoro-2-[[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]-methylamino]methyl]-N-methylbenzamide?

The canonical SMILES for 5-fluoro-2-[[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1cc(F)ccc1CN(C)S(=O)(=O)N(C)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.

What is the InChIKey of 5-fluoro-2-[[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]-methylamino]methyl]-N-methylbenzamide?

The InChIKey is YRNGKRVTGBWMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O5S/c1-32-28(38)22-13-20(31)11-8-18(22)15-34(2)42(40,41)35(3)26-21-5-4-12-33-25(21)27(37)24-23(26)16-36(29(24)39)14-17-6-9-19(30)10-7-17/h4-13,37H,14-16H2,1-3H3,(H,32,38).

What are the key properties of 5-fluoro-2-[[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]-methylamino]methyl]-N-methylbenzamide?

5-fluoro-2-[[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]-methylamino]methyl]-N-methylbenzamide has a molecular weight of 595.63 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 24872678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).