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Basic information
- Standard SMILES
CC(C)(C)OC(=O)N1CC(Nc2cc(N3CCS(=O)(=O)c4ccccc4C3)nc3ccc(Cl)cc23)C1- InChIKey
XOLIBRRBEVBPEC-UHFFFAOYSA-N- Molecular formula
- C26H29ClN4O4S
- Average molar mass
- 529.1 g/mol
Names & identifiers
- Preferred name
- tert-Butyl 3-[6-chloro-2-(1,1-dioxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)-quinolin-4-ylamino]-azetidine-1-carboxylate
- IUPAC
- tert-butyl 3-[[6-chloro-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]amino]azetidine-1-carboxylate
Names & synonyms
SCHEMBL14692047XOLIBRRBEVBPEC-UHFFFAOYSA-Ntert-Butyl 3-[6-chloro-2-(1,1-dioxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)-quinolin-4-ylamino]-azetidine-1-carboxylate
Database identifiers
- PubChem CID
- 71255331
Properties
Computed structural propertiesFilling in
- XLogP
- 4.5
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 901
Related reactions
2 records
Compound notes
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