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Rimegepant Impurity 11

CAT: 1299-RM-R102011-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R102011-01Size:10 mg
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CAS Number
1397526-07-6
Synonyms
(6R,9R) -6- (2,3-difluorophenyl) -9- ((triisopropylsilyl) oxy) -6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-one
Molecular Formula
C25H33F2NO2Si
Molecular Weight
445.63
Target Alternative Name
Rimegepant
Product Name Synonym
(6R,9R) -6- (2,3-difluorophenyl) -9- ((triisopropylsilyl) oxy) -6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-one

Chemical Information

5H-Cyclohepta[b]pyridin-5-one, 6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-9-[[tris(1-methylethyl)silyl]oxy]-, (6R,9R)-
CAS Number1397526-07-6
PubChem CID90122773
IUPAC Name(6R,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydrocyclohepta[b]pyridin-5-one
Molecular FormulaC25H33F2NO2Si
Molecular Weight445.6
Topological Polar Surface Area39.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity593
SMILES
CC(C)[Si](C(C)C)(C(C)C)O[C@@H]1CC[C@@H](C(=O)C2=C1N=CC=C2)C3=C(C(=CC=C3)F)F
InChI
InChI=1S/C25H33F2NO2Si/c1-15(2)31(16(3)4,17(5)6)30-22-13-12-19(18-9-7-11-21(26)23(18)27)25(29)20-10-8-14-28-24(20)22/h7-11,14-17,19,22H,12-13H2,1-6H3/t19-,22-/m1/s1
InChIKey
AIVVBBARCYSYDU-DENIHFKCSA-N
Chemical Structure
2D Structure
2D structure of 5H-Cyclohepta[b]pyridin-5-one, 6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-9-[[tris(1-methylethyl)silyl]oxy]-, (6R,9R)-
CAS: 1397526-07-6
CID: 90122773
Formula: C25H33F2NO2Si
MW: 445.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight445.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass445.22486215
Monoisotopic Mass445.22486215
Topological Polar Surface Area39.2 Ų
Heavy Atom Count31
Formal Charge0
Complexity593
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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