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

ID: ALA2260901

Chembl Id: CHEMBL2260901

PubChem CID: 11846110

Max Phase: Preclinical

Molecular Formula: C20H21F2NO3

Molecular Weight: 361.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)C1c1c(F)cccc1F

Standard InChI:  InChI=1S/C20H21F2NO3/c1-10-14(19(25)26-4)17(15-11(21)6-5-7-12(15)22)16-13(23-10)8-9-20(2,3)18(16)24/h5-7,17,23H,8-9H2,1-4H3

Standard InChI Key:  NSWPNAYGVIRANK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2260901

   Methyl 4-(2,6-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: 361.39

Molecular Weight (Monoisotopic): 361.1489

AlogP: 3.74

#Rotatable Bonds: 2

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: 3.53

CX LogD: 3.53

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.82

Np Likeness Score: -0.31

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