N-(3-fluorophenyl)-1-naphthamide

ID: ALA4535739

PubChem CID: 3266640

Max Phase: Preclinical

Molecular Formula: C17H12FNO

Molecular Weight: 265.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(F)c1)c1cccc2ccccc12

Standard InChI:  InChI=1S/C17H12FNO/c18-13-7-4-8-14(11-13)19-17(20)16-10-3-6-12-5-1-2-9-15(12)16/h1-11H,(H,19,20)

Standard InChI Key:  RRBOIQRVHQDGJZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   26.2130   -5.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2118   -6.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9267   -6.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9249   -4.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6403   -5.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6412   -6.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3565   -6.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0716   -6.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0668   -5.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3508   -4.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3465   -3.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0588   -3.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6297   -3.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0544   -2.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7672   -2.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7633   -1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0461   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3313   -1.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3389   -2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6133   -1.0902    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4535739

   N-(3-fluorophenyl)naphthalene-1-carboxamide

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: 265.29

Molecular Weight (Monoisotopic): 265.0903

AlogP: 4.23

#Rotatable Bonds: 2

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.74

Np Likeness Score: -1.67

References

1. Makar S, Saha T, Singh SK..  (2019)  Naphthalene, a versatile platform in medicinal chemistry: Sky-high perspective.,  161  [PMID:30366253] [10.1016/j.ejmech.2018.10.018]

Source

Source(1):

• Scientific Literature