2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-oxoacetic acid

C21H15FN2O5 — CID 42623066

IUPAC2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-oxoacetic acid
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2C(=O)C(=O)O)C1=O
InChIInChI=1S/C21H15FN2O5/c1-24-9-14-15(19(26)21(28)29)13-7-11(6-10-2-4-12(22)5-3-10)8-23-17(13)18(25)16(14)20(24)27/h2-5,7-8,25H,6,9H2,1H3,(H,28,29)
InChIKeyRHMDUWCGAQZNQA-UHFFFAOYSA-N
MW394.36 g/mol
LogP2.52
Rot. Bonds4

About 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-oxoacetic acid

2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-oxoacetic acid (PubChem CID 42623066) has the molecular formula C21H15FN2O5 and a molecular weight of 394.36 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-oxoacetic acid
PubChem CID42623066
Molecular FormulaC21H15FN2O5
Molecular Weight394.36 g/mol
Exact Mass394.10
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-oxoacetic acid
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2C(=O)C(=O)O)C1=O
InChIInChI=1S/C21H15FN2O5/c1-24-9-14-15(19(26)21(28)29)13-7-11(6-10-2-4-12(22)5-3-10)8-23-17(13)18(25)16(14)20(24)27/h2-5,7-8,25H,6,9H2,1H3,(H,28,29)
InChIKeyRHMDUWCGAQZNQA-UHFFFAOYSA-N
XLogP2.52
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-oxoacetic acid?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-oxoacetic acid (CID 42623066) is 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-oxoacetic acid is CN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2C(=O)C(=O)O)C1=O.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-oxoacetic acid?
The InChIKey is RHMDUWCGAQZNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O5/c1-24-9-14-15(19(26)21(28)29)13-7-11(6-10-2-4-12(22)5-3-10)8-23-17(13)18(25)16(14)20(24)27/h2-5,7-8,25H,6,9H2,1H3,(H,28,29).
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-oxoacetic acid?
2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-oxoacetic acid has a molecular weight of 394.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-oxoacetic acid is sourced from PubChem (CID 42623066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).