1H-AZEPINE-1-CARBOXAMIDE, N-[3-[[[(HEXAHYDRO-2-OXO-1H-AZEPIN-1-YL)CARBONYL]AMINO]METHYL]-3,5,5-TRIMETHYLCYCLOHEXYL]HEXAHYDRO-2-OXO-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7029376

Structure

InChI Key OUXZKCYUOAUYIV-UHFFFAOYNA-N
Smiles CC1(C)CC(CC(C)(CNC(=O)N2CCCCCC2=O)C1)NC(=O)N1CCCCCC1=O
InChI
InChI=1S/C24H40N4O4/c1-23(2)14-18(26-22(32)28-13-9-5-7-11-20(28)30)15-24(3,16-23)17-25-21(31)27-12-8-4-6-10-19(27)29/h18H,4-17H2,1-3H3,(H,25,31)(H,26,32)/t18-,24+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H40N4O4
Molecular Weight 448.3
AlogP 4.2
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 105.8
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 55954-19-3
NORMAN SUSDAT
ChemSpider 83035.0
CONTENTS