7-[(3-chloro-4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone

C17H9ClFN3O4 — CID 6096818

IUPAC7-[(3-chloro-4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
SMILESO=c1c2[nH]cc[nH]c2c(=O)c2c(=O)n(Cc3ccc(F)c(Cl)c3)c(=O)c12
InChIInChI=1S/C17H9ClFN3O4/c18-8-5-7(1-2-9(8)19)6-22-16(25)10-11(17(22)26)15(24)13-12(14(10)23)20-3-4-21-13/h1-5,20-21H,6H2
InChIKeyOIWYXNCCAWASTI-UHFFFAOYSA-N
MW373.73 g/mol
LogP1.17
Rot. Bonds2

About 7-[(3-chloro-4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone

7-[(3-chloro-4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone (PubChem CID 6096818) has the molecular formula C17H9ClFN3O4 and a molecular weight of 373.73 g/mol. Its IUPAC name is 7-[(3-chloro-4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone.

Molecular Properties

Compound Name7-[(3-chloro-4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
PubChem CID6096818
Molecular FormulaC17H9ClFN3O4
Molecular Weight373.73 g/mol
Exact Mass373.03
IUPAC Name7-[(3-chloro-4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
SMILESO=c1c2[nH]cc[nH]c2c(=O)c2c(=O)n(Cc3ccc(F)c(Cl)c3)c(=O)c12
InChIInChI=1S/C17H9ClFN3O4/c18-8-5-7(1-2-9(8)19)6-22-16(25)10-11(17(22)26)15(24)13-12(14(10)23)20-3-4-21-13/h1-5,20-21H,6H2
InChIKeyOIWYXNCCAWASTI-UHFFFAOYSA-N
XLogP1.17
TPSA104.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.73
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone?
The IUPAC name of 7-[(3-chloro-4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone (CID 6096818) is 7-[(3-chloro-4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone.
What is the SMILES notation for 7-[(3-chloro-4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone?
The canonical SMILES for 7-[(3-chloro-4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone is O=c1c2[nH]cc[nH]c2c(=O)c2c(=O)n(Cc3ccc(F)c(Cl)c3)c(=O)c12.
What is the InChIKey of 7-[(3-chloro-4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone?
The InChIKey is OIWYXNCCAWASTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClFN3O4/c18-8-5-7(1-2-9(8)19)6-22-16(25)10-11(17(22)26)15(24)13-12(14(10)23)20-3-4-21-13/h1-5,20-21H,6H2.
What are the key properties of 7-[(3-chloro-4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone?
7-[(3-chloro-4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone has a molecular weight of 373.73 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone is sourced from PubChem (CID 6096818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).