6-fluoro-4-(piperazin-1-yl)quinolin-2(1H)-one

ID: ALA4864800

PubChem CID: 164624959

Max Phase: Preclinical

Molecular Formula: C13H14FN3O

Molecular Weight: 247.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1cc(N2CCNCC2)c2cc(F)ccc2[nH]1

Standard InChI:  InChI=1S/C13H14FN3O/c14-9-1-2-11-10(7-9)12(8-13(18)16-11)17-5-3-15-4-6-17/h1-2,7-8,15H,3-6H2,(H,16,18)

Standard InChI Key:  ODPIHPCCOSWGME-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.3181   -4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -5.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -6.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232   -4.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318   -4.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326   -5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494   -5.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446   -4.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355   -4.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8587   -6.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4436   -6.0566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312   -3.6019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372   -3.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348   -2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268   -1.9727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194   -2.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201   -3.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103   -4.4245    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6 11  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  2  0
  7 11  1  0
  9 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4864800

   ---

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: 247.27

Molecular Weight (Monoisotopic): 247.1121

AlogP: 1.08

#Rotatable Bonds: 1

Polar Surface Area: 48.13

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.64

CX Basic pKa: 8.93

CX LogP: 0.63

CX LogD: -0.91

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.79

Np Likeness Score: -1.09

References

1. Hassan A, Badr M, Hassan HA, Abdelhamid D, Abuo-Rahma GEA..  (2021)  Novel 4-(piperazin-1-yl)quinolin-2(1H)-one bearing thiazoles with antiproliferative activity through VEGFR-2-TK inhibition.,  40  [PMID:33962153] [10.1016/j.bmc.2021.116168]

Source

Source(1):

• Scientific Literature