N-N-diethyl-2,6,6-trimethyl-5-oxo-4-(2,3-diflourophenyl)-1,4,5, 6,7,8-hexahydroquinoline-3-carboxamide

ID: ALA2260904

Chembl Id: CHEMBL2260904

PubChem CID: 76333788

Max Phase: Preclinical

Molecular Formula: C23H28F2N2O2

Molecular Weight: 402.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)C1c1cccc(F)c1F

Standard InChI:  InChI=1S/C23H28F2N2O2/c1-6-27(7-2)22(29)17-13(3)26-16-11-12-23(4,5)21(28)19(16)18(17)14-9-8-10-15(24)20(14)25/h8-10,18,26H,6-7,11-12H2,1-5H3

Standard InChI Key:  RIRIGFKIQTXSRW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2260904

   4-(2,3-difluorophenyl)-N,N-diethyl-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxamide

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: 402.49

Molecular Weight (Monoisotopic): 402.2119

AlogP: 4.44

#Rotatable Bonds: 4

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.11

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.81

Np Likeness Score: -0.84

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