(Z)-3-(Chloromethylene)-2,3-dihydro-1-benzoxepine-7-carbaldehyde

ID: ALA503613

PubChem CID: 11172064

Max Phase: Preclinical

Molecular Formula: C12H9ClO2

Molecular Weight: 220.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=Cc1ccc2c(c1)C=C/C(=C/Cl)CO2

Standard InChI:  InChI=1S/C12H9ClO2/c13-6-10-1-3-11-5-9(7-14)2-4-12(11)15-8-10/h1-7H,8H2/b10-6-

Standard InChI Key:  NLKKOCDCSMWPDS-POHAHGRESA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   13.5221    1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3436    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6984    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3136   -0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5342   -0.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8971   -0.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8664    0.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1482    1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4601    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4950   -0.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2136   -0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5332    0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7208    1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6868    1.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9431   -0.3626    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  7  8  1  0
  3  4  1  0
  8  9  2  0
  4  5  1  0
  9 10  1  0
  5  6  1  0
 10 11  2  0
 11  6  1  0
  2  3  1  0
  3 12  2  0
  9 13  1  0
  1  7  1  0
 13 14  2  0
  6  7  2  0
 12 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA503613

   (3Z)-3-(chloromethylidene)-1-benzoxepine-7-carbaldehyde

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: 220.66

Molecular Weight (Monoisotopic): 220.0291

AlogP: 3.03

#Rotatable Bonds: 1

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.68

Np Likeness Score: 1.66

References

1. Gruijters BW, van Veldhuizen A, Weijers CA, Wijnberg JB..  (2002)  Total synthesis and bioactivity of some naturally occurring pterulones.,  65  (4): [PMID:11975500] [10.1021/np010510m]

Source

Source(1):

• Scientific Literature