Chemical identity

Quetiapine DBTP N-Methyl Impurity

CAS 1977-09-9 · C18H19N3S

01Identity

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

Lazychem IDLC-26386
PubChem CID16105
NameQuetiapine DBTP N-Methyl Impurity
CAS RN1977-09-9
Molecular formulaC18H19N3S
Molecular weight309.43 g/mol
IUPAC name11-(4-Methylpiperazin-1-yl)-dibenzo[b,f][1,4]thiazepine
InChIKeySFMINLHQDVFHIR-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 16105
Two-dimensional chemical structure of Quetiapine DBTP N-Methyl Impurity, CAS 1977-09-9
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 rings, includes aromatic atoms, includes aliphatic carbon. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count4
Secondary amines0
Tertiary amines2
N-methyl amine sites1
SMILESCN1CCN(CC1)C2=NC3=CC=CC=C3SC4=CC=CC=C42
InChINot listed
Formula from structureC18H19N3S
Molecular weight from structure309.43 g/mol

03Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of Quetiapine DBTP N-Methyl Impurity with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from Quetiapine DBTP N-Methyl Impurity, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C17H16N4OS
Candidate SMILES
O=NN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

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 / RCSNO EXACT MATCH FOUNDCAS 1977-09-9 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1977-09-9 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Quetiapine

View API and impurity family

Other names

  • DIBENZO(b,f)(1,4)THIAZEPINE, 11-(4-METHYL-1-PIPERAZINYL)-
  • 6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine

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