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

C24H23FN4O6S — CID 10481578

IUPAC[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylsulfonylpiperazine-1-carboxylate
SMILESCS(=O)(=O)N1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1
InChIInChI=1S/C24H23FN4O6S/c1-36(33,34)29-11-9-27(10-12-29)24(32)35-22-17-3-2-8-26-20(17)21(30)19-18(22)14-28(23(19)31)13-15-4-6-16(25)7-5-15/h2-8,30H,9-14H2,1H3
InChIKeyDCLPIJSYLHWFTB-UHFFFAOYSA-N
MW514.54 g/mol
LogP2.31
Rot. Bonds4

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

[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylsulfonylpiperazine-1-carboxylate (PubChem CID 10481578) has the molecular formula C24H23FN4O6S and a molecular weight of 514.54 g/mol. Its IUPAC name is [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylsulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylsulfonylpiperazine-1-carboxylate
PubChem CID10481578
Molecular FormulaC24H23FN4O6S
Molecular Weight514.54 g/mol
Exact Mass514.13
IUPAC Name[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylsulfonylpiperazine-1-carboxylate
SMILESCS(=O)(=O)N1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1
InChIInChI=1S/C24H23FN4O6S/c1-36(33,34)29-11-9-27(10-12-29)24(32)35-22-17-3-2-8-26-20(17)21(30)19-18(22)14-28(23(19)31)13-15-4-6-16(25)7-5-15/h2-8,30H,9-14H2,1H3
InChIKeyDCLPIJSYLHWFTB-UHFFFAOYSA-N
XLogP2.31
TPSA120.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 52.31
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-methylsulfonylpiperazine-1-carboxylate?
The IUPAC name of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylsulfonylpiperazine-1-carboxylate (CID 10481578) is [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylsulfonylpiperazine-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-methylsulfonylpiperazine-1-carboxylate?
The canonical SMILES for [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylsulfonylpiperazine-1-carboxylate is CS(=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-methylsulfonylpiperazine-1-carboxylate?
The InChIKey is DCLPIJSYLHWFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O6S/c1-36(33,34)29-11-9-27(10-12-29)24(32)35-22-17-3-2-8-26-20(17)21(30)19-18(22)14-28(23(19)31)13-15-4-6-16(25)7-5-15/h2-8,30H,9-14H2,1H3.
What are the key properties of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylsulfonylpiperazine-1-carboxylate?
[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylsulfonylpiperazine-1-carboxylate has a molecular weight of 514.54 g/mol, XLogP of 2.31, 4 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-methylsulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 10481578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).