(E)-2-(2-Methoxyvinyl)quinolin-4(1H)-one

ID: ALA4777492

PubChem CID: 162643554

Max Phase: Preclinical

Molecular Formula: C12H11NO2

Molecular Weight: 201.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO/C=C/c1cc(=O)c2ccccc2[nH]1

Standard InChI:  InChI=1S/C12H11NO2/c1-15-7-6-9-8-12(14)10-4-2-3-5-11(10)13-9/h2-8H,1H3,(H,13,14)/b7-6+

Standard InChI Key:  ONKHXDAKOVEIFT-VOTSOKGWSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   10.7211   -2.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7200   -3.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4280   -4.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1349   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4262   -2.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8410   -2.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5503   -2.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8379   -1.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5533   -3.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8472   -4.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1379   -3.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2626   -4.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9687   -3.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6780   -4.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3842   -3.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 11  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4777492

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 201.22

Molecular Weight (Monoisotopic): 201.0790

AlogP: 2.15

#Rotatable Bonds: 2

Polar Surface Area: 42.09

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.42

CX LogP: 2.05

CX LogD: 2.05

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.76

Np Likeness Score: 0.65

References

1. Li J,Clark BR.  (2020)  Synthesis of Natural and Unnatural Quinolones Inhibiting the Growth and Motility of Bacteria.,  83  (10): [PMID:33047958] [10.1021/acs.jnatprod.0c00865]

Source

Source(1):

• Scientific Literature