10-(6-fluoropyridin-3-yl)-3-methoxy-6-methyl-6,7-dihydro-5H-benzo[c]pyrido[3,2-e]azepin-5-one

ID: ALA4463351

PubChem CID: 142469552

Max Phase: Preclinical

Molecular Formula: C20H16FN3O2

Molecular Weight: 349.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(n1)C(=O)N(C)Cc1ccc(-c3ccc(F)nc3)cc1-2

Standard InChI:  InChI=1S/C20H16FN3O2/c1-24-11-14-4-3-12(13-5-7-17(21)22-10-13)9-16(14)15-6-8-18(26-2)23-19(15)20(24)25/h3-10H,11H2,1-2H3

Standard InChI Key:  AFCVLCPBYAZGOJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   15.3557   -2.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2965   -3.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2954   -4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0034   -4.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0016   -2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7095   -4.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7102   -3.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1616   -3.0207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5188   -3.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5892   -4.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816   -4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1740   -4.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1729   -5.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8853   -5.8151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5899   -5.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6695   -2.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3360   -3.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   -5.8150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1635   -4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3582   -4.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1217   -5.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6895   -6.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4969   -5.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7297   -5.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0603   -6.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8293   -7.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  6  2  0
  7  5  2  0
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  6  7  1  0
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  6 20  1  0
  1  8  1  0
  8  9  1  0
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  3 10  1  0
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  9 17  2  0
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 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4463351

   ---

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: 349.37

Molecular Weight (Monoisotopic): 349.1227

AlogP: 3.54

#Rotatable Bonds: 2

Polar Surface Area: 55.32

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.66

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -0.66

References

1. Kargbo RB..  (2019)  Allosteric mGluR₃ Modulators for the Treatment of Psychiatric Disorders.,  10  (2): [PMID:30783491] [10.1021/acsmedchemlett.8b00619]

Source

Source(1):

• Scientific Literature