Synonyms
Status
Molecule Category Free-form
ATC N05CD01
UNII IHP475989U
EPA CompTox DTXSID1023071

Structure

InChI Key SAADBVWGJQAEFS-UHFFFAOYSA-N
Smiles CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
InChI
InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23ClFN3O
Molecular Weight 387.89
AlogP 4.0
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 35.91
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 27.0

Related Entries

Cross References

Resources Reference
ChEBI 5128
ChEMBL CHEMBL968
DrugBank DB00690
DrugCentral 1218
FDA SRS IHP475989U
Human Metabolome Database HMDB0014828
Guide to Pharmacology 7188
PDB FL7
PharmGKB PA449681
PubChem 3393
SureChEMBL SCHEMBL29793
ZINC ZINC000000537752