dimethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]propanedioate

C23H17FN2O7 — CID 10003988

IUPACdimethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C23H17FN2O7/c1-32-22(30)17(23(31)33-2)14-13-4-3-9-25-18(13)19(27)16-15(14)20(28)26(21(16)29)10-11-5-7-12(24)8-6-11/h3-9,17,27H,10H2,1-2H3
InChIKeyRHYWDJJVYXUSDR-UHFFFAOYSA-N
MW452.39 g/mol
LogP2.31
Rot. Bonds5

About dimethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]propanedioate

dimethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]propanedioate (PubChem CID 10003988) has the molecular formula C23H17FN2O7 and a molecular weight of 452.39 g/mol. Its IUPAC name is dimethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]propanedioate
PubChem CID10003988
Molecular FormulaC23H17FN2O7
Molecular Weight452.39 g/mol
Exact Mass452.10
IUPAC Namedimethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C23H17FN2O7/c1-32-22(30)17(23(31)33-2)14-13-4-3-9-25-18(13)19(27)16-15(14)20(28)26(21(16)29)10-11-5-7-12(24)8-6-11/h3-9,17,27H,10H2,1-2H3
InChIKeyRHYWDJJVYXUSDR-UHFFFAOYSA-N
XLogP2.31
TPSA123.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze dimethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]propanedioate?
The IUPAC name of dimethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]propanedioate (CID 10003988) is dimethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]propanedioate?
The canonical SMILES for dimethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]propanedioate is COC(=O)C(C(=O)OC)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of dimethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]propanedioate?
The InChIKey is RHYWDJJVYXUSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O7/c1-32-22(30)17(23(31)33-2)14-13-4-3-9-25-18(13)19(27)16-15(14)20(28)26(21(16)29)10-11-5-7-12(24)8-6-11/h3-9,17,27H,10H2,1-2H3.
What are the key properties of dimethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]propanedioate?
dimethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]propanedioate has a molecular weight of 452.39 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]propanedioate is sourced from PubChem (CID 10003988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).