tert-Butyl trans-6-[(3,4-dichlorophenyl)sulfonyl]-6,7,7a,8,10,10a-hexahydropyrido[3,2-c]pyrrolo[3,4-e]azepine-9(5H)-carboxylate

HCID 123445055
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Basic information

Standard SMILES
CC(C)(C)OC(=O)N1C[C@H]2CN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)Cc3cccnc3[C@@H]2C1
InChIKey
XJAMRHWPVDQVJE-DOTOQJQBSA-N
Molecular formula
C22H25Cl2N3O4S
Average molar mass
498.4 g/mol

Names & identifiers

Preferred name
tert-Butyl trans-6-[(3,4-dichlorophenyl)sulfonyl]-6,7,7a,8,10,10a-hexahydropyrido[3,2-c]pyrrolo[3,4-e]azepine-9(5H)-carboxylate
IUPAC
tert-butyl (2S,6S)-8-(3,4-dichlorophenyl)sulfonyl-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylate

Names & synonyms

XJAMRHWPVDQVJE-DOTOQJQBSA-Ntert-Butyl trans-6-[(3,4-dichlorophenyl)sulfonyl]-6,7,7a,8,10,10a-hexahydropyrido[3,2-c]pyrrolo[3,4-e]azepine-9(5H)-carboxylate

Database identifiers

PubChem CID
123445055

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
88.2 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
4
Heavy atoms
32

Related reactions

1 records
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Linked notes

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