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(3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one

HCID 9869575
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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

CAS
131614-47-6
Standard SMILES
COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(C[C@H]3CCCN3)C(=O)[C@@H]2OC(C)=O)cc1
InChIKey
LMMFNPFUDYQJEK-HFJQGTKSSA-N
Molecular formula
C25H27F3N2O4
Average molar mass
476.5 g/mol
Monoisotopic mass
476.19229183

Names & identifiers

Preferred name
(3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one
IUPAC
[(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-[[(2R)-pyrrolidin-2-yl]methyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate

Names & synonyms

(3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-oneCHEMBL2110191SCHEMBL20328157LMMFNPFUDYQJEK-HFJQGTKSSA-NDTXSID601100992131614-47-62H-1-Benzazepin-2-one, 3-(acetyloxy)-1,3,4,5-tetrahydro-4-(4-methoxyphenyl)-1-(2-pyrrolidinylmethyl)-6-(trifluoromethyl)-, [3R-[1(R*),3I+/-,4I+/-]]-

Database identifiers

CAS
131614-47-6
PubChem CID
9869575
DTXSID
DTXSID601100992
ChEMBL
CHEMBL2110191
Nikkaji
J456.942C

Properties

Computed structural properties

XLogP
4
Topological polar surface area
67.9 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
8
Rotatable bonds
6
Heavy atoms
34
Formal charge
0
Complexity
725

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Compound notes

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