2-(3,4-difluorophenyl)-4,5,6,7-tetrafluoro-isoindoline-1,3-dione

ID: ALA4636561

PubChem CID: 156012744

Max Phase: Preclinical

Molecular Formula: C14H3F6NO2

Molecular Weight: 331.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1c2c(F)c(F)c(F)c(F)c2C(=O)N1c1ccc(F)c(F)c1

Standard InChI:  InChI=1S/C14H3F6NO2/c15-5-2-1-4(3-6(5)16)21-13(22)7-8(14(21)23)10(18)12(20)11(19)9(7)17/h1-3H

Standard InChI Key:  XYYLHLROFMWOSQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   31.6358  -16.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3492  -15.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0588  -16.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0588  -17.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3519  -17.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6358  -17.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9182  -17.4579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.3519  -18.2773    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.8434  -17.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3285  -16.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8434  -15.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0571  -15.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1542  -16.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5694  -15.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3917  -15.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8026  -16.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3926  -17.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5675  -17.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8074  -18.0557    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.6284  -16.6285    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.0571  -18.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3492  -14.9765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.9182  -15.8018    0.0000 F   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
  6  5  2  0
  1  6  1  0
  6  7  1  0
  5  8  1  0
  4  9  1  0
 10  9  1  0
 11 10  1  0
  3 11  1  0
 11 12  2  0
 13 10  1  0
 14 13  2  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 13 18  1  0
 17 19  1  0
 16 20  1  0
  9 21  2  0
  2 22  1  0
  1 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4636561

   ---

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: 331.17

Molecular Weight (Monoisotopic): 331.0068

AlogP: 3.32

#Rotatable Bonds: 1

Polar Surface Area: 37.38

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.35

Np Likeness Score: -1.23

References

1. Bera S, Mondal D..  (2019)  Insights of synthetic analogues of anti-leprosy agents.,  27  (13): [PMID:31103404] [10.1016/j.bmc.2019.04.032]

Source

Source(1):

• Scientific Literature