3,7-difluoro-5-(3-pyrrolidin-1-yl-propyl)-10,11-dihydro-5H-dibenzo[b,f]azepine hydrochloride

ID: ALA556573

Chembl Id: CHEMBL556573

PubChem CID: 45263643

Max Phase: Preclinical

Molecular Formula: C21H25ClF2N2

Molecular Weight: 342.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Fc1ccc2c(c1)N(CCCN1CCCC1)c1cc(F)ccc1CC2

Standard InChI:  InChI=1S/C21H24F2N2.ClH/c22-18-8-6-16-4-5-17-7-9-19(23)15-21(17)25(20(16)14-18)13-3-12-24-10-1-2-11-24;/h6-9,14-15H,1-5,10-13H2;1H

Standard InChI Key:  FVFABPZEENMISO-UHFFFAOYSA-N

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: 342.43

Molecular Weight (Monoisotopic): 342.1908

AlogP: 4.69

#Rotatable Bonds: 4

Polar Surface Area: 6.48

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.08

CX LogP: 4.97

CX LogD: 3.28

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.80

Np Likeness Score: -1.08

References

1. Li W, You Q..  (2007)  Synthesis and local anesthetic activity of fluoro-substituted imipramine and its analogues.,  17  (13): [PMID:17451952] [10.1016/j.bmcl.2007.04.025]

Source

Source(1):

• Scientific Literature