[1,3]Diazepan-2-one

ID: ALA12376

Cas Number: 19055-93-7

PubChem CID: 29396

Max Phase: Preclinical

Molecular Formula: C5H10N2O

Molecular Weight: 114.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NCCCCN1

Standard InChI:  InChI=1S/C5H10N2O/c8-5-6-3-1-2-4-7-5/h1-4H2,(H2,6,7,8)

Standard InChI Key:  RLFFWWKJSJOYMQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  8  8  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
    4.3167   -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
    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  5  1  0
  8  6  1  0
  8  7  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA12376

   1,3-Diazepin-2-one, hexahydro-

Molecule Features

Natural Product: Yes

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: 114.15

Molecular Weight (Monoisotopic): 114.0793

AlogP: 0.08

#Rotatable Bonds: ┄

Polar Surface Area: 41.13

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.51

CX LogD: -0.51

Aromatic Rings: ┄

Heavy Atoms: 8

QED Weighted: 0.46

Np Likeness Score: 0.22

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