chempirical

(6S,9R)-6-(2,3-Difluorophenyl)-6,7,8,9-tetrahydro-9-[[tris(1-methylethyl)silyl]oxy]-5H-cyclohepta[B]pyridin-5-one

C25H33F2NO2SiCAS 1190363-46-2445.63 g/mol

Open in Covalent MOL file
SiOONFF
Aryl halideKetoneSilyl ether

Properties

Molecular formula
C25H33F2NO2Si
Molar mass
445.63 g/mol
Exact mass
445.2249 Da
logP
7.35Crippen estimate
Polar surface area
39.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
6
Stereocentres
R, Sin SMILES atom order

Identifiers

CAS number
1190363-46-2
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
InChIKey
AIVVBBARCYSYDU-SIKLNZKXSA-N
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+/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with (6S,9R)-6-(2,3-Difluorophenyl)-6,7,8,9-tetrahydro-9-[[tris(1-methylethyl)silyl]oxy]-5H-cyclohepta[B]pyridin-5-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Rimegepant1289023-67-134 % similar (2,3-Difluorophenyl)phenylmethanone208173-20-031 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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