Basic information
- Standard SMILES
CCCCN1CCOc2c(-c3ncco3)cc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc21- InChIKey
PXKSLPYTQNPCCY-XDFJSJKPSA-N- Molecular formula
- C35H40F2N4O4
- Average molar mass
- 618.7 g/mol
- Monoisotopic mass
- 618.30176209
Names & identifiers
- Preferred name
- 4-Butyl-N-{(1S,2R)-1-(3,5-difluorobenzyl)-3-[(3-ethylbenzyl)amino]-2-hydroxypropyl}-8-(1,3-oxazol-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
- IUPAC
- 4-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-8-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
Names & synonyms
SCHEMBL3352287PXKSLPYTQNPCCY-XDFJSJKPSA-N4-Butyl-N-{(1S,2R)-1-(3,5-difluorobenzyl)-3-[(3-ethylbenzyl)amino]-2-hydroxypropyl}-8-(1,3-oxazol-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
Database identifiers
- PubChem CID
- 57512966
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 99.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 14
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 894
Related reactions
1 records
Compound notes
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