trans-4b,6,7,8,8a,9-Hexahydro-1,3-dioxa-5-aza-cyclopenta[b]fluorene-5-carboxylic acid(4-fluoro-phenyl)-amide

ID: ALA3310255

Chembl Id: CHEMBL3310255

PubChem CID: 118706385

Max Phase: Preclinical

Molecular Formula: C20H19FN2O3

Molecular Weight: 354.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(F)cc1)N1CCC[C@@H]2Cc3cc4c(cc3[C@H]21)OCO4

Standard InChI:  InChI=1S/C20H19FN2O3/c21-14-3-5-15(6-4-14)22-20(24)23-7-1-2-12-8-13-9-17-18(26-11-25-17)10-16(13)19(12)23/h3-6,9-10,12,19H,1-2,7-8,11H2,(H,22,24)/t12-,19+/m1/s1

Standard InChI Key:  ABNCXZLRMPDLES-BLVKFPJESA-N

Alternative Forms

1. Parent:

   

   ALA3310255

   ---

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: 354.38

Molecular Weight (Monoisotopic): 354.1380

AlogP: 4.10

#Rotatable Bonds: 1

Polar Surface Area: 50.80

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.66

CX Basic pKa:

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.84

Np Likeness Score: -0.37

References

1. Moreno L, Berenguer I, Diaz A, Marín P, Párraga J, Caignard DH, Figadère B, Cabedo N, Cortes D..  (2014)  Synthesis of new melatoninergic hexahydroindenopyridines.,  24  (15): [PMID:24930835] [10.1016/j.bmcl.2014.05.053]

Source

Source(1):

• Scientific Literature