Asenapine
(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
Molecular Identity
Asenapine
(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
PubChem CID: 163091
(S,S)-asenapine is a 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have S configuration. It is a conjugate base of a (S,S)-asenapine(1+). It is an enantiomer of a (R,R)-asenapine.
2D Structure
Properties
C17H16ClNO
Molecular Formula
285.80
Molecular Weight
g/mol
285.0920
Exact Mass
Da
3.8
XLogP
Drug-like (Lipinski: < 5)
12.5
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
2
H-Bond Acceptors
363
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Asenapine65576-45-6SycrestSecuadoJKZ19V908Otrans-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz(2,3:6,7)oxepino(4,5-c)pyrroleasenapina1H-Dibenz(2,3:6,7)oxepino(4,5-c)pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, (3aR,12bR)-rel-1H-Dibenz(2,3:6,7)oxepino(4,5-c)pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, trans-trans-5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(18),7,9,11,14,16-hexaene(3ARS,12BRS)-5-CHLORO-2-METHYL-2,3,3A,12B-TETRAHYDRO-1H-DIBENZO(2,3:6,7)OXEPINO(4,5-C)PYRROLEasenapinum(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo(12.4.0.0^(2,6).0^(7,12))octadeca-1(18),7,9,11,14,16-hexaeneRefChem:56545
Data from PubChem (NCBI)
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