Ro 4929097
2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
Molecular Identity
Ro 4929097
2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
PubChem CID: 49867930
RO4929097 is a member of the class of dibenzoazepines that is the amide formed from formal condensation of the carboxy group of 2,2-dimethyl-3-oxo-3-[(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid with the amino group of (7S)-7-amino-5,7-dihydrodibenzo[b,d]azepin-6-one. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a lactam, a dicarboxylic acid diamide, an organofluorine compound and a dibenzoazepine.
2D Structure
Properties
C22H20F5N3O3
Molecular Formula
469.40
Molecular Weight
g/mol
469.1425
Exact Mass
Da
4.6
XLogP
Drug-like (Lipinski: < 5)
87.3
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
8
H-Bond Acceptors
771
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)(C(=O)NCC(C(F)(F)F)(F)F)C(=O)NC1C2=CC=CC=C2C3=CC=CC=C3NC1=OIsomeric SMILES
SMILES: CC(C)(C(=O)NCC(C(F)(F)F)(F)F)C(=O)N[C@H]1C2=CC=CC=C2C3=CC=CC=C3NC1=OSynonyms(20)
847925-91-1RO4929097RO-4929097Ro 4929097RG-4733KK8645V7LERg 4733CHEBI:86474Propanediamide, N-((7S)-6,7-dihydro-6-oxo-5H-dibenz(b,d)azepin-7-yl)-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)-2,2-dimethyl-N-((10S)-9-oxo-8-azatricyclo(9.4.0.02,7)pentadeca-1(15),2,4,6,11,13-hexaen-10-yl)-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide2,2-dimethyl-N-[(10S)-9-oxo-8-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamideRefChem:1790572,2-dimethyl-N'-((10S)-9-oxo-8-azatricyclo(9.4.0.0^(2,7))pentadeca-1(15),2,4,6,11,13-hexaen-10-yl)-N-(2,2,3,3,3-pentafluoropropyl)propanediamide(S)-2,2-dimethyl-N1-(6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)-N3-(2,2,3,3,3-pentafluoropropyl)malonamideN1-[(7S)-6,7-dihydro-6-oxo-5H-dibenz[b,d]azepin-7-yl]-2,2-dimethyl-N3-(2,2,3,3,3-pentafluoropropyl)propanediamide
Data from PubChem (NCBI)
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