CC(C)(C)OC(=O)N1CCC2C(C1)C3=CC(=CC4=C3N2CCSC4)Br
Name: tert-butyl (11S,16R)-3-bromo-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
SMILES: CC(C)(C)OC(=O)N1CCC2C(C1)C3=CC(=CC4=C3N2CCSC4)Br

Molecular Processing

Molecular formula
C19H25BrN2O2S
Molecular weight
425.39
Exact mass
424.082
XLogP
4.61
TPSA
32.78
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
0
Heavy atoms
25
Rings
4
Aromatic rings
1
Saturated rings
1
Aliphatic rings
3
Stereo centers
2
Undefined stereo
2
Formal charge
0
Heteroatoms
6
Covalent units
1
Fraction Csp3
0.632
Molar refractivity
106.6

Supplementary Information

InChIKey: ZDNKUTZGZHHSNR-HOTGVXAUSA-N
Synonyme
ZDNKUTZGZHHSNR-HOTGVXAUSA-Ntert-butyl (7bR,11aS)-6-bromo-1,2,7b,10,11,11a-hexahydro-4H-pyrido[4,3-b][1,4]thiazepino [6,5,4-hi]indole-9(8H)-carboxylatetert-butyl (7bR,11aS)-6-bromo-1,2,7b,10,11,11a-hexahydro-4H-pyrido[4,3-b][1,4]thiazepino[6,5,4-hi]indole-9(8H)-carboxylate
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