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

ID: ALA2252347

Chembl Id: CHEMBL2252347

PubChem CID: 76333634

Max Phase: Preclinical

Molecular Formula: C17H19ClFNO2

Molecular Weight: 323.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cc(N2CC3=C(CCCC3)C2=O)c(F)cc1Cl

Standard InChI:  InChI=1S/C17H19ClFNO2/c1-10(2)22-16-8-15(14(19)7-13(16)18)20-9-11-5-3-4-6-12(11)17(20)21/h7-8,10H,3-6,9H2,1-2H3

Standard InChI Key:  VKVNUKCSFHAYTM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2252347

   2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-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: 323.80

Molecular Weight (Monoisotopic): 323.1088

AlogP: 4.48

#Rotatable Bonds: 3

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: 3.88

CX LogD: 3.88

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.82

Np Likeness Score: -0.81

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