N-(4-Bromophenyl)-3, 4, 5, 6-tetrahydrophthalimide

ID: ALA2289026

Cas Number: 39985-64-3

PubChem CID: 443040

Max Phase: Preclinical

Molecular Formula: C14H12BrNO2

Molecular Weight: 306.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C2=C(CCCC2)C(=O)N1c1ccc(Br)cc1

Standard InChI:  InChI=1S/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8H,1-4H2

Standard InChI Key:  DEMFUFJSZCRLRV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.8167  -17.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167  -18.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288  -19.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288  -17.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408  -17.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453  -18.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324  -18.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142  -18.3273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250  -17.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756  -16.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916  -19.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393  -18.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518  -19.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5760  -19.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854  -18.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5645  -17.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7416  -17.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8104  -18.3095    0.0000 Br  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
  8 12  1  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
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289026

   N-(4-Bromophenyl)-3,4,5,6-tetrahydrophthalimide

Molecule Features

Natural Product: Yes

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: 306.16

Molecular Weight (Monoisotopic): 305.0051

AlogP: 3.19

#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: 3.23

CX LogD: 3.23

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: -0.61

References

1. SHOUDA K, IIDA T, UCHIDA A, KOHNO H, SATO Y, NICOLAUS B, BOGER P, WAKABAYASHI K.  (1996)  Peroxidizing Phytotoxicities of 1, 2-Alkylene-1, 2, 4-triazolidines and 3, 4-Alkylene-1, 3, 4-thiadiazolidines,  21  (2): [10.1584/jpestics.21.187]

Source

Source(1):

• Scientific Literature