6-bromo-3,4-dihydroisoquinolin-1(2H)-one

ID: ALA4565268

Cas Number: 147497-32-3

PubChem CID: 21865450

Product Number: B181577, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H8BrNO

Molecular Weight: 226.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1NCCc2cc(Br)ccc21

Standard InChI:  InChI=1S/C9H8BrNO/c10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-2,5H,3-4H2,(H,11,12)

Standard InChI Key:  FQPKKECSRKYXIZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   35.6042   -4.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6030   -5.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3111   -5.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3093   -4.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0179   -4.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0168   -5.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7230   -5.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4348   -5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4360   -4.7529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.7253   -4.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7253   -3.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8950   -5.9821    0.0000 Br  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
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4565268

   6-Bromo-3,4-dihydro-2h-isoquinolin-1-one

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: 226.07

Molecular Weight (Monoisotopic): 224.9789

AlogP: 1.74

#Rotatable Bonds: ┄

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.86

CX LogD: 1.86

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.72

Np Likeness Score: 0.23

References

1. Morgan RK, Kirby IT, Vermehren-Schmaedick A, Rodriguez K, Cohen MS..  (2019)  Rational Design of Cell-Active Inhibitors of PARP10.,  10  (1): [PMID:30655950] [10.1021/acsmedchemlett.8b00429]

Source

Source(1):

• Scientific Literature