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

ID: ALA4580007

Cas Number: 1309955-15-4

PubChem CID: 72942534

Max Phase: Preclinical

Molecular Formula: C15H13NO

Molecular Weight: 223.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1NCCc2c1cccc2-c1ccccc1

Standard InChI:  InChI=1S/C15H13NO/c17-15-14-8-4-7-12(13(14)9-10-16-15)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17)

Standard InChI Key:  LZDKSVWIIDLVQF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   28.3980   -3.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3969   -4.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1049   -5.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1032   -3.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8118   -3.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8106   -4.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5168   -5.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2287   -4.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2298   -3.9192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5191   -3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5191   -2.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1075   -5.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3990   -6.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4004   -7.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1095   -7.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8187   -7.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8138   -6.3671    0.0000 C   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
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  3 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4580007

   5-Phenyl-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: 223.28

Molecular Weight (Monoisotopic): 223.0997

AlogP: 2.64

#Rotatable Bonds: 1

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: 2.73

CX LogD: 2.73

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.79

Np Likeness Score: 0.19

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