trans-2-4b,6,7,8,8a,9-Hexahydro-1,3-dioxa-5-aza-cyclopenta[b]fluoren-5-yl-N-phenyl-acetamide

ID: ALA3310256

Chembl Id: CHEMBL3310256

PubChem CID: 118706386

Max Phase: Preclinical

Molecular Formula: C21H22N2O3

Molecular Weight: 350.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN1CCC[C@@H]2Cc3cc4c(cc3[C@H]21)OCO4)Nc1ccccc1

Standard InChI:  InChI=1S/C21H22N2O3/c24-20(22-16-6-2-1-3-7-16)12-23-8-4-5-14-9-15-10-18-19(26-13-25-18)11-17(15)21(14)23/h1-3,6-7,10-11,14,21H,4-5,8-9,12-13H2,(H,22,24)/t14-,21+/m1/s1

Standard InChI Key:  MPGOCIONUJWYAH-SZNDQCEHSA-N

Alternative Forms

1. Parent:

   

   ALA3310256

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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: 350.42

Molecular Weight (Monoisotopic): 350.1630

AlogP: 3.36

#Rotatable Bonds: 3

Polar Surface Area: 50.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.50

CX Basic pKa: 6.93

CX LogP: 3.33

CX LogD: 3.20

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.92

Np Likeness Score: -0.32

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