1,3-Diethyl-[1,3]diazepan-2-one

ID: ALA11981

Cas Number: 78382-95-3

PubChem CID: 12867750

Max Phase: Preclinical

Molecular Formula: C9H18N2O

Molecular Weight: 170.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCCCN(CC)C1=O

Standard InChI:  InChI=1S/C9H18N2O/c1-3-10-7-5-6-8-11(4-2)9(10)12/h3-8H2,1-2H3

Standard InChI Key:  KDNKVGOBPIWZSY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.4042   -3.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -3.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375   -3.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125   -2.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167   -3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -4.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500   -3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917   -5.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   -5.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  1  2  0
  5  3  1  0
  6  2  1  0
  7  3  1  0
  8  2  1  0
  9  5  1  0
 10  6  1  0
 11  7  1  0
 12  8  1  0
 11 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA11981

   1,3-Diethyl-1,3-diazepan-2-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: 170.26

Molecular Weight (Monoisotopic): 170.1419

AlogP: 1.54

#Rotatable Bonds: 2

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.65

CX LogD: 0.65

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.62

Np Likeness Score: -0.80

References

1. Li C, Mella SL, Sartorelli AC..  (1981)  Cyclic urea and thiourea derivatives as inducers of murine erythroleukemia differentiation.,  24  (9): [PMID:6793727] [10.1021/jm00141a015]

Source

Source(1):

• Scientific Literature