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

ID: ALA4470303

Cas Number: 1109230-25-2

PubChem CID: 21865472

Product Number: B189686, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H8BrNO

Molecular Weight: 226.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1NCCc2c(Br)cccc21

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

Standard InChI Key:  LYXUIQHDUVHEMZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   14.1797   -4.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1786   -5.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8866   -6.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8849   -4.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5935   -4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5923   -5.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2985   -6.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0104   -5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0115   -4.8437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3008   -4.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3008   -3.6129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8883   -6.8910    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
  3 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4470303

   5-Bromo-3,4-dihydroisoquinolin-1(2H)-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: 0.15

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