2-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-7,8,9,10-tetrahydropyrrolo[3,4-a]quinolizine-1,3,5-trione

C18H14ClFN2O4 — CID 54732232

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-7,8,9,10-tetrahydropyrrolo[3,4-a]quinolizine-1,3,5-trione
SMILESO=C1c2c(c3n(c(=O)c2O)CCCC3)C(=O)N1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H14ClFN2O4/c19-10-7-9(4-5-11(10)20)8-22-16(24)13-12-3-1-2-6-21(12)18(26)15(23)14(13)17(22)25/h4-5,7,23H,1-3,6,8H2
InChIKeyOEZAPPGGKZESBO-UHFFFAOYSA-N
MW376.77 g/mol
LogP2.48
Rot. Bonds2

About 2-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-7,8,9,10-tetrahydropyrrolo[3,4-a]quinolizine-1,3,5-trione

2-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-7,8,9,10-tetrahydropyrrolo[3,4-a]quinolizine-1,3,5-trione (PubChem CID 54732232) has the molecular formula C18H14ClFN2O4 and a molecular weight of 376.77 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-7,8,9,10-tetrahydropyrrolo[3,4-a]quinolizine-1,3,5-trione.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-7,8,9,10-tetrahydropyrrolo[3,4-a]quinolizine-1,3,5-trione
PubChem CID54732232
Molecular FormulaC18H14ClFN2O4
Molecular Weight376.77 g/mol
Exact Mass376.06
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-7,8,9,10-tetrahydropyrrolo[3,4-a]quinolizine-1,3,5-trione
SMILESO=C1c2c(c3n(c(=O)c2O)CCCC3)C(=O)N1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H14ClFN2O4/c19-10-7-9(4-5-11(10)20)8-22-16(24)13-12-3-1-2-6-21(12)18(26)15(23)14(13)17(22)25/h4-5,7,23H,1-3,6,8H2
InChIKeyOEZAPPGGKZESBO-UHFFFAOYSA-N
XLogP2.48
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.77
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-7,8,9,10-tetrahydropyrrolo[3,4-a]quinolizine-1,3,5-trione 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 2-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-7,8,9,10-tetrahydropyrrolo[3,4-a]quinolizine-1,3,5-trione?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-7,8,9,10-tetrahydropyrrolo[3,4-a]quinolizine-1,3,5-trione (CID 54732232) is 2-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-7,8,9,10-tetrahydropyrrolo[3,4-a]quinolizine-1,3,5-trione.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-7,8,9,10-tetrahydropyrrolo[3,4-a]quinolizine-1,3,5-trione?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-7,8,9,10-tetrahydropyrrolo[3,4-a]quinolizine-1,3,5-trione is O=C1c2c(c3n(c(=O)c2O)CCCC3)C(=O)N1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-7,8,9,10-tetrahydropyrrolo[3,4-a]quinolizine-1,3,5-trione?
The InChIKey is OEZAPPGGKZESBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O4/c19-10-7-9(4-5-11(10)20)8-22-16(24)13-12-3-1-2-6-21(12)18(26)15(23)14(13)17(22)25/h4-5,7,23H,1-3,6,8H2.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-7,8,9,10-tetrahydropyrrolo[3,4-a]quinolizine-1,3,5-trione?
2-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-7,8,9,10-tetrahydropyrrolo[3,4-a]quinolizine-1,3,5-trione has a molecular weight of 376.77 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-7,8,9,10-tetrahydropyrrolo[3,4-a]quinolizine-1,3,5-trione is sourced from PubChem (CID 54732232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).