dimethyl 1-(4-chlorophenyl)azepane-2,3-dicarboxylate

ID: ALA4444194

Chembl Id: CHEMBL4444194

PubChem CID: 155516910

Max Phase: Preclinical

Molecular Formula: C16H20ClNO4

Molecular Weight: 325.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)C1CCCCN(c2ccc(Cl)cc2)C1C(=O)OC

Standard InChI:  InChI=1S/C16H20ClNO4/c1-21-15(19)13-5-3-4-10-18(14(13)16(20)22-2)12-8-6-11(17)7-9-12/h6-9,13-14H,3-5,10H2,1-2H3

Standard InChI Key:  ZCNGNYUXKKCFHU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4444194

   ---

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: 325.79

Molecular Weight (Monoisotopic): 325.1081

AlogP: 2.66

#Rotatable Bonds: 3

Polar Surface Area: 55.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -0.46

References

1. Zha GF, Rakesh KP, Manukumar HM, Shantharam CS, Long S..  (2019)  Pharmaceutical significance of azepane based motifs for drug discovery: A critical review.,  162  [PMID:30469042] [10.1016/j.ejmech.2018.11.031]

Source

Source(1):

• Scientific Literature