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Rimegepant Impurity 49

CAT: 1299-RM-R102049-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R102049-01Size:10 mg
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CAS Number
1289023-89-7
Synonyms
(6S,9R) -6- (2,3-difluorophenyl) -9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-one
Molecular Formula
C16H13F2NO2
Molecular Weight
289.28
Target Alternative Name
Rimegepant
Product Name Synonym
(6S,9R) -6- (2,3-difluorophenyl) -9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-one

Chemical Information

(6S,9R)-6-(2,3-Difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-one
CAS Number1289023-89-7
PubChem CID58467983
IUPAC Name(6S,9R)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydrocyclohepta[b]pyridin-5-one
Molecular FormulaC16H13F2NO2
Molecular Weight289.28
XLogP2.1
Topological Polar Surface Area50.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count21
Formal Charge0
Complexity392
SMILES
C1C[C@H](C2=C(C=CC=N2)C(=O)[C@@H]1C3=C(C(=CC=C3)F)F)O
InChI
InChI=1S/C16H13F2NO2/c17-12-5-1-3-9(14(12)18)10-6-7-13(20)15-11(16(10)21)4-2-8-19-15/h1-5,8,10,13,20H,6-7H2/t10-,13+/m0/s1
InChIKey
QDFYUAGUZJUUTN-GXFFZTMASA-N
Chemical Structure
2D Structure
2D structure of (6S,9R)-6-(2,3-Difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-one
CAS: 1289023-89-7
CID: 58467983
Formula: C16H13F2NO2
MW: 289.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight289.28
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass289.09143498
Monoisotopic Mass289.09143498
Topological Polar Surface Area50.2 Ų
Heavy Atom Count21
Formal Charge0
Complexity392
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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