Ethyl 2,6,6-trimethyl-5-oxo-4-(2,5-diflourophenyl)1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

ID: ALA2260902

Chembl Id: CHEMBL2260902

PubChem CID: 11846276

Max Phase: Preclinical

Molecular Formula: C21H23F2NO3

Molecular Weight: 375.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)C1c1cc(F)ccc1F

Standard InChI:  InChI=1S/C21H23F2NO3/c1-5-27-20(26)16-11(2)24-15-8-9-21(3,4)19(25)18(15)17(16)13-10-12(22)6-7-14(13)23/h6-7,10,17,24H,5,8-9H2,1-4H3

Standard InChI Key:  MOWVJXAPNGTWHQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2260902

   Ethyl 4-(2,5-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate

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: 375.42

Molecular Weight (Monoisotopic): 375.1646

AlogP: 4.13

#Rotatable Bonds: 3

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.81

Np Likeness Score: -0.78

References

1. Gupta V, Misra U.  (2008)  Synthesis and cardiovascular activity of difluro-substituted hexahydroquinoline,  17  (2): [10.1007/s00044-007-9078-8]

Source

Source(1):

• Scientific Literature