5-benzyl-2-(4-fluorobenzyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepine

ID: ALA4745051

PubChem CID: 44625265

Max Phase: Preclinical

Molecular Formula: C24H24FN

Molecular Weight: 345.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc(CN2CCC(Cc3ccccc3)c3ccccc3C2)cc1

Standard InChI:  InChI=1S/C24H24FN/c25-23-12-10-20(11-13-23)17-26-15-14-21(16-19-6-2-1-3-7-19)24-9-5-4-8-22(24)18-26/h1-13,21H,14-18H2

Standard InChI Key:  ICVDIWBRFWVFIN-UHFFFAOYSA-N

Molfile:  

 
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   13.4607   -8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2027   -9.1164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3606   -9.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3876   -7.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2717   -6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5050   -6.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8536   -6.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9730   -7.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3874   -5.3398    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4745051

   5-Benzyl-2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 345.46

Molecular Weight (Monoisotopic): 345.1893

AlogP: 5.56

#Rotatable Bonds: 4

Polar Surface Area: 3.24

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.48

CX LogP: 6.13

CX LogD: 5.02

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -0.75

References

1. Ye N,Qin W,Tian S,Xu Q,Wold EA,Zhou J,Zhen XC.  (2020)  Small Molecules Selectively Targeting Sigma-1 Receptor for the Treatment of Neurological Diseases.,  63  (24.0): [PMID:33111525] [10.1021/acs.jmedchem.0c01192]

Source

Source(1):

• Scientific Literature