2D structurePubChem CID 90311989
Aitheantas
Bictegravir
Gan liostú · C21H18F3N3O5
01Aitheantas
| Lazychem ID | LC-55421 |
|---|---|
| CAS RN | Gan liostú |
| PubChem CID | 90311989 |
| Molecular formula | C21H18F3N3O5 |
| Molecular weight | 449.4 g/mol |
| IUPAC name | (1S,11R,13R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide |
| InChIKey | SOLUWJRYJLAZCX-LYOVBCGYSA-N |
02Struchtúr agus steiréicheimic
2D structurePubChem CID 90311989
The parsed structure contains 5 rings, includes aromatic atoms, includes aliphatic carbon, has 3 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.
| Defined stereocentres | 3 |
|---|---|
| Ring count | 5 |
| Secondary amines | 0 |
| Tertiary amines | 0 |
| SMILES | C1C[C@@H]2C[C@H]1N3[C@H](O2)CN4C=C(C(=O)C(=C4C3=O)O)C(=O)NCC5=C(C=C(C=C5F)F)F |
|---|---|
| InChI | Gan liostú |
03Stereochemistry
The published structure contains 3 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.
Defined centres3Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 8Before symmetry reduction
Published same-connectivity configurations
3 recordsThese records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.
2D structurePubChem CID 90328411
Bictegravir Impurity 8(2S,5R,13aS)
CAS not listed
SOLUWJRYJLAZCX-GDLVEWKHSA-N
3 defined, 0 unassigned centres
2D structurePubChem CID 146300638
Bictegravir Impurity 10(2R,5S,13aS)
CAS not listed
SOLUWJRYJLAZCX-USBNGQNGSA-N
3 defined, 0 unassigned centres
Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.
04Stádas san India
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Ainmneacha agus gaolta
API agus máthairdhruga
Gan liostú
Ainmneacha agus gaolta
06Foinsí
- S01PubChem CID 90311989
Structure and machine-readable chemical identifiers.