Name: 3-{[7-(2-chloro-4-fluoro-phenoxy)-1-cyano-4-hydroxy-isoquinoline-3-carbonyl]-amino}-2,2-dimethyl-propionic acid tert-butyl ester
SMILES:
CC(C)(C)OC(=O)C(C)(C)CNC(=O)c1nc(C#N)c2cc(Oc3ccc(F)cc3Cl)ccc2c1OMolecular Processing
Molecular formula
C26H25ClFN3O5
Molecular weight
513.95
Exact mass
513.1467
XLogP
5.49
TPSA
121.54
H-bond donors
2
H-bond acceptors
7
Rotatable bonds
6
Heavy atoms
36
Rings
3
Aromatic rings
3
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
10
Covalent units
1
Fraction Csp3
0.308
Molar refractivity
131.57
Supplementary Information
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