2-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione

ID: ALA2286886

Cas Number: 39985-60-9

PubChem CID: 71359098

Max Phase: Preclinical

Molecular Formula: C14H12FNO2

Molecular Weight: 245.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C2=C(CCCC2)C(=O)N1c1ccccc1F

Standard InChI:  InChI=1S/C14H12FNO2/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(16)18/h3-4,7-8H,1-2,5-6H2

Standard InChI Key:  PINAKBXFAZUJBZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   15.7165   -7.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7165   -8.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4218   -8.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4218   -7.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1270   -7.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1270   -8.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9052   -8.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3862   -7.9496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9052   -7.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1578   -6.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1576   -9.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2024   -7.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6104   -8.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4268   -8.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8362   -7.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4232   -7.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6082   -7.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1976   -6.5374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  7 11  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  8 12  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286886

   2-(2-Fluorophenyl)-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 245.25

Molecular Weight (Monoisotopic): 245.0852

AlogP: 2.57

#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: 1.02

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.71

Np Likeness Score: -0.85

References

1. ISHIDA S, HIRAI K, KOHNO H, SATO Y, KUBO H, BOGER P, WAKABAYASHI K.  (1997)  Protoporphyrinogen-IX Oxidase Inhibition by N-(2, 4, 5-Trisubstituted phenyl)-3, 4, 5, 6-tetrahydrophthalimides,  22  (4): [10.1584/jpestics.22.299]

Source

Source(1):

• Scientific Literature