CC1(OC2=CC(=CC(=C2O1)O)CN=CC3=C(NC(=O)C4=C3C=C(C=C4)Br)O)C
Nom: 6-bromo-3-hydroxy-4-[(7-hydroxy-2,2-dimethyl-1,3-benzodioxol-5-yl)methyliminomethyl]-2H-isoquinolin-1-one
SMILES: CC1(OC2=CC(=CC(=C2O1)O)CN=CC3=C(NC(=O)C4=C3C=C(C=C4)Br)O)C

Molecular Processing

Molecular formula
C20H17BrN2O5
Molecular weight
445.27
Exact mass
444.0321
XLogP
3.83
TPSA
104.14
H-bond donors
3
H-bond acceptors
6
Rotatable bonds
3
Heavy atoms
28
Rings
4
Aromatic rings
3
Saturated rings
0
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.2
Molar refractivity
108.67

Supplementary Information

InChIKey: MDZCHJRRXCGAHT-UHFFFAOYSA-N
Synonymes
SCHEMBL3568619SCHEMBL3568624HTHJYSKRJFSZQK-ZROIWOOFSA-N(4Z)-6-bromo-4-({[(7-hydroxy-2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]amino}methylene)isoquinoline-1,3(2H,4H)-dione
Voir la source →
Impliqué dans 2 réactions→

Recherche Etendue

Recherche de Sous-structure→Recherche de Similitude→