[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate

C25H26FN5O6S — CID 10053103

IUPAC[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate
SMILESCN(C)S(=O)(=O)N1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1
InChIInChI=1S/C25H26FN5O6S/c1-28(2)38(35,36)31-12-10-29(11-13-31)25(34)37-23-18-4-3-9-27-21(18)22(32)20-19(23)15-30(24(20)33)14-16-5-7-17(26)8-6-16/h3-9,32H,10-15H2,1-2H3
InChIKeyHNONRVONFNKBFQ-UHFFFAOYSA-N
MW543.58 g/mol
LogP2.16
Rot. Bonds5

About [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate

[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate (PubChem CID 10053103) has the molecular formula C25H26FN5O6S and a molecular weight of 543.58 g/mol. Its IUPAC name is [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate
PubChem CID10053103
Molecular FormulaC25H26FN5O6S
Molecular Weight543.58 g/mol
Exact Mass543.16
IUPAC Name[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate
SMILESCN(C)S(=O)(=O)N1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1
InChIInChI=1S/C25H26FN5O6S/c1-28(2)38(35,36)31-12-10-29(11-13-31)25(34)37-23-18-4-3-9-27-21(18)22(32)20-19(23)15-30(24(20)33)14-16-5-7-17(26)8-6-16/h3-9,32H,10-15H2,1-2H3
InChIKeyHNONRVONFNKBFQ-UHFFFAOYSA-N
XLogP2.16
TPSA123.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.58
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate?
The IUPAC name of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate (CID 10053103) is [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate.
What is the SMILES notation for [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate?
The canonical SMILES for [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate is CN(C)S(=O)(=O)N1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1.
What is the InChIKey of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate?
The InChIKey is HNONRVONFNKBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O6S/c1-28(2)38(35,36)31-12-10-29(11-13-31)25(34)37-23-18-4-3-9-27-21(18)22(32)20-19(23)15-30(24(20)33)14-16-5-7-17(26)8-6-16/h3-9,32H,10-15H2,1-2H3.
What are the key properties of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate?
[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate has a molecular weight of 543.58 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 10053103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).