9-m-Nitrophenyl-6b,7,9,9a-tetrahydro-10-oxa-9-azapentaleno[2,1-a]naphthalen-8-one

ID: ALA2297083

Chembl Id: CHEMBL2297083

PubChem CID: 71816478

Max Phase: Preclinical

Molecular Formula: C20H14N2O4

Molecular Weight: 346.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CC2c3ccc4ccccc4c3OC2N1c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C20H14N2O4/c23-18-11-17-16-9-8-12-4-1-2-7-15(12)19(16)26-20(17)21(18)13-5-3-6-14(10-13)22(24)25/h1-10,17,20H,11H2

Standard InChI Key:  XDNJVQXZJWNULB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2297083

   14-(3-Nitrophenyl)-16-oxa-14-azatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaen-13-one

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: 346.34

Molecular Weight (Monoisotopic): 346.0954

AlogP: 3.99

#Rotatable Bonds: 2

Polar Surface Area: 72.68

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.52

Np Likeness Score: -0.36

References

1. Soman SS, Thaker TH.  (2013)  Synthesis of tetracyclic aza-/oxa-naphthalen-8-ones and their antimicrobial activity,  22  (9): [10.1007/s00044-012-0425-z]

Source

Source(1):

• Scientific Literature