Molecules/(9aR,12aS)-4,5,6,7,9,9a,10,11,12,12a-Decahydrocyclopenta(4,5)pyrido(3,2,1-jk)(1,4)benzodiazepine
(9aR,12aS)-4,5,6,7,9,9a,10,11,12,12a-Decahydrocyclopenta(4,5)pyrido(3,2,1-jk)(1,4)benzodiazepine
(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene
Molecular Identity
(9aR,12aS)-4,5,6,7,9,9a,10,11,12,12a-Decahydrocyclopenta(4,5)pyrido(3,2,1-jk)(1,4)benzodiazepine
(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene
PubChem CID: 11521822
2D Structure
Properties
C15H20N2
Molecular Formula
228.33
Molecular Weight
g/mol
228.1626
Exact Mass
Da
2.5
XLogP
Drug-like (Lipinski: < 5)
15.3
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
2
H-Bond Acceptors
291
Complexity
SMILES
Canonical SMILES
SMILES: C1CC2CN3CCNCC4=C3C(=CC=C4)C2C1Isomeric SMILES
SMILES: C1C[C@H]2CN3CCNCC4=C3C(=CC=C4)[C@H]2C1Synonyms(20)
Vabicaserin887258-95-9WD9550HPNLVabicaserinaVabicaserineCyclopenta(4,5)pyrido(3,2,1-jk)(1,4)benzodiazepine, 1,2,3,4,6,6a,7,8,9,9a-decahydro-, (6aR,9aS)-Cyclopenta(4,5)pyrido(3,2,1-jk)(1,4)benzodiazepine, 4,5,6,7,9,9a,10,11,12,12a-decahydro-, (9aR,12aS)-rel-(-)-DTXSID601336565(-)-(9aR*,12aS*)-4,5,6,7,9,9a,10,11,12,12a-decahydrocyclopenta(4,5)pyrido(3,2,1-jk)(1,4)benzodiazepine(9aR,12aS)-4,5,6,7,9,9a,10,11,12,12a-Decahydrocyclopenta(4,5)pyrido(3,2,1-jk)(1,4)benzodiazepineDTXSID80977680vabicaserinum(9aR,12aS)-4,5,6,7,9,9a,10,11,12,12a-Decahydrocyclopenta[4,5]pyrido[3,2,1-jk][1,4]benzodiazepineRefChem:901531DTXCID101766771
Data from PubChem (NCBI)
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Molecular Structure
(9aR,12aS)-4,5,6,7,9,9a,10,11,12,12a-Decahydrocyclopenta(4,5)pyrido(3,2,1-jk)(1,4)benzodiazepine
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Drug Network
Trials and conditions connected to (9aR,12aS)-4,5,6,7,9,9a,10,11,12,12a-Decahydrocyclopenta(4,5)pyrido(3,2,1-jk)(1,4)benzodiazepine
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