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tert-butyl ((4aR,11bR)-10-(5-chloro-3-methylpicolinamido)-3,3,11b-trimethyl-4,4-dioxido-4a,5,6,11b-tetrahydro-3H-benzo[6,7]oxepino[4,5-b][1,4]thiazin-2-yl)carbamate

HCID 90308596
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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

Standard SMILES
Cc1cc(Cl)cnc1C(=O)Nc1ccc2c(c1)[C@@]1(C)N=C(NC(=O)OC(C)(C)C)C(C)(C)S(=O)(=O)[C@@H]1CCO2
InChIKey
ATIJLTPHQSCDHH-NFQMXDRXSA-N
Molecular formula
C27H33ClN4O6S
Average molar mass
577.1 g/mol
Monoisotopic mass
576.1809337

Names & identifiers

Preferred name
tert-butyl ((4aR,11bR)-10-(5-chloro-3-methylpicolinamido)-3,3,11b-trimethyl-4,4-dioxido-4a,5,6,11b-tetrahydro-3H-benzo[6,7]oxepino[4,5-b][1,4]thiazin-2-yl)carbamate
IUPAC
tert-butyl N-[(4aR,11bR)-10-[(5-chloro-3-methylpyridine-2-carbonyl)amino]-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-2-yl]carbamate

Names & synonyms

SCHEMBL15910395ATIJLTPHQSCDHH-NFQMXDRXSA-Ntert-butyl ((4aR,11bR)-10-(5-chloro-3-methylpicolinamido)-3,3,11b-trimethyl-4,4-dioxido-4a,5,6,11b-tetrahydro-3H-benzo[6,7]oxepino[4,5-b][1,4]thiazin-2-yl)carbamate

Database identifiers

PubChem CID
90308596

Properties

Computed structural propertiesFilling in

XLogP
3.5
Topological polar surface area
144 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
8
Rotatable bonds
5
Heavy atoms
39
Formal charge
0
Complexity
1,100

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Related reactions

4 records
New reaction record
HRID 627605 reaction equation
HRID 627605As productuspto-grants-2016_04
HRID 627606 reaction equation
HRID 627606As reactantuspto-grants-2016_04
HRID 627739 reaction equation
HRID 627739As productuspto-grants-2016_04
HRID 627740 reaction equation
HRID 627740As reactantuspto-grants-2016_04

Compound notes

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