Chemical identity

Dolutegravir 4-Desfluoro 6-Fluoro Impurity

CAS 2244161-72-4 · C20H19F2N3O5

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-13302
PubChem CID155491312
NameDolutegravir 4-Desfluoro 6-Fluoro Impurity
CAS RN2244161-72-4
Molecular formulaC20H19F2N3O5
Molecular weight419.38 g/mol
IUPAC name(4R,12aS)-N-(2,6-Difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1’,2’:4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide
InChIKeyHINIWTFBDFXRFH-BMIGLBTASA-N

02Structure identifiers

2D structurePubChem CID 155491312
2D structure: Dolutegravir 4-Desfluoro 6-Fluoro Impurity, CAS 2244161-72-4
Structure of Dolutegravir 4-Desfluoro 6-Fluoro Impurity (CAS 2244161-72-4). LazyChem record. Source identity: PubChem CID 155491312. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC20H19F2N3O5
InChIKeyHINIWTFBDFXRFH-BMIGLBTASA-N
Ring count4
Defined stereocentres2
Unassigned stereocentres0
SMILESC[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=CC=C4F)F)O
InChIInChI=1S/C20H19F2N3O5/c1-10-5-6-30-15-9-24-8-12(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-13(21)3-2-4-14(11)22/h2-4,8,10,15,27H,5-7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1

03Stereochemistry

The published structure contains 2 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres22D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 4Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

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.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESCAS 2244161-72-4 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 2244161-72-4 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Dolutegravir

View API and impurity family

Other names

  • Dolutegravir 2,6-Difluoro Analog
  • (3S,7R)-N-[(2,6-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources