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

ID: ALA2286885

Cas Number: 39985-59-6

PubChem CID: 1519376

Max Phase: Preclinical

Molecular Formula: C14H13NO2

Molecular Weight: 227.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C2=C(CCCC2)C(=O)N1c1ccccc1

Standard InChI:  InChI=1S/C14H13NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2

Standard InChI Key:  QBGQIMOGHUXVKB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    9.0675   -7.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0675   -8.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7728   -8.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7728   -7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4781   -7.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4780   -8.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2562   -8.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7372   -7.8588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2563   -7.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5088   -6.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5087   -9.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5534   -7.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9614   -8.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7778   -8.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1873   -7.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743   -7.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9592   -7.1532    0.0000 C   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
M  END

Alternative Forms

1. Parent:

   

   ALA2286885

   2-Phenyl-4,5,6,7-tetrahydro-isoindole-1,3-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: 227.26

Molecular Weight (Monoisotopic): 227.0946

AlogP: 2.43

#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: 1.19

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: -0.50

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