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

ID: ALA558430

Chembl Id: CHEMBL558430

PubChem CID: 45265919

Max Phase: Preclinical

Molecular Formula: C22H27ClF2N2

Molecular Weight: 356.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Fc1ccc2c(c1)N(CCCN1CCCCC1)c1cc(F)ccc1CC2

Standard InChI:  InChI=1S/C22H26F2N2.ClH/c23-19-9-7-17-5-6-18-8-10-20(24)16-22(18)26(21(17)15-19)14-4-13-25-11-2-1-3-12-25;/h7-10,15-16H,1-6,11-14H2;1H

Standard InChI Key:  DEEDSMFNKCWOLM-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: 356.46

Molecular Weight (Monoisotopic): 356.2064

AlogP: 5.08

#Rotatable Bonds: 4

Polar Surface Area: 6.48

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.96

CX LogP: 5.41

CX LogD: 3.85

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -1.05

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