7-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbaldehyde

ID: ALA5184254

PubChem CID: 11820222

Max Phase: Preclinical

Molecular Formula: C10H8N2O3

Molecular Weight: 204.19

Names and Identifiers

Canonical SMILES:  Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1C=O

Standard InChI:  InChI=1S/C10H8N2O3/c1-5-2-7-8(3-6(5)4-13)12-10(15)9(14)11-7/h2-4H,1H3,(H,11,14)(H,12,15)

Standard InChI Key:  JAUXPMUJGITPSK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.0705    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.8270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.8233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -0.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    0.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  2  0
  9 12  2  0
  1 13  1  0
  6 14  1  0
 13 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5184254

   7-Methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carbaldehyde

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 204.19

Molecular Weight (Monoisotopic): 204.0535

AlogP: 0.34

#Rotatable Bonds: 1

Polar Surface Area: 82.79

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.12

CX Basic pKa: ┄

CX LogP: 0.86

CX LogD: 0.86

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.52

Np Likeness Score: -0.33

References

1. Jiang X, Wu K, Bai R, Zhang P, Zhang Y..  (2022)  Functionalized quinoxalinones as privileged structures with broad-ranging pharmacological activities.,  229  [PMID:34998058] [10.1016/j.ejmech.2021.114085]

Source

Source(1):

• Scientific Literature