2-(5-(allyloxy)-4-chloro-2-fluorophenyl)-2,3,4,5,6,7-hexahydro-1H-isoindol-1-one

ID: ALA2252323

Chembl Id: CHEMBL2252323

PubChem CID: 76319155

Max Phase: Preclinical

Molecular Formula: C17H17ClFNO2

Molecular Weight: 321.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCOc1cc(N2CC3=C(CCCC3)C2=O)c(F)cc1Cl

Standard InChI:  InChI=1S/C17H17ClFNO2/c1-2-7-22-16-9-15(14(19)8-13(16)18)20-10-11-5-3-4-6-12(11)17(20)21/h2,8-9H,1,3-7,10H2

Standard InChI Key:  XGFWSJZLIKIRGM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2252323

   2-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one

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: 321.78

Molecular Weight (Monoisotopic): 321.0932

AlogP: 4.26

#Rotatable Bonds: 4

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.85

CX Basic pKa:

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -0.67

References

1. Zhang L, Tan Y, Wang NX, Wu QY, Xi Z, Yang GF..  (2010)  Design, syntheses and 3D-QSAR studies of novel N-phenyl pyrrolidin-2-ones and N-phenyl-1H-pyrrol-2-ones as protoporphyrinogen oxidase inhibitors.,  18  (22): [PMID:20934343] [10.1016/j.bmc.2010.09.036]

Source

Source(1):

• Scientific Literature