4-Dibenzofurancarboxamide, N-1-azabicyclo(2.2.2)oct-3-yl-2-chloro-5a,6,7,8,9,9a-hexahydro-, (5aS-(4(R*),5aalpha,9aalpha))-
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Basic information
- CAS
136174-04-4- Standard SMILES
O=C(N[C@@H]1CN2CCC1CC2)c1cc(Cl)cc2c1O[C@H]1CCCC[C@@H]21- InChIKey
LDYMIBZOCSHLBG-UHFFFAOYSA-N- Molecular formula
- C20H25ClN2O2
- Average molar mass
- 360.9 g/mol
- Monoisotopic mass
- 360.1604557
Names & identifiers
- Preferred name
- 4-Dibenzofurancarboxamide, N-1-azabicyclo(2.2.2)oct-3-yl-2-chloro-5a,6,7,8,9,9a-hexahydro-, (5aS-(4(R*),5aalpha,9aalpha))-
- IUPAC
- (5aS,9aS)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxamide
- English name
- N-(1-azabicyclo(2.2.2)octan-3-yl)-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxamide
- Molecular formula
- C20H25ClN2O2
- Molecular weight
- 360.88
Names & synonyms
(5As,9aS)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxamide4-Dibenzofurancarboxamide, N-1-azabicyclo(2.2.2)oct-3-yl-2-chloro-5a,6,7,8,9,9a-hexahydro-, (5aS-(4(R*),5aalpha,9aalpha))-4-dibenzofurancarboxamide, N-(3S)-1-azabicyclo(2.2.2)oct-3-yl-2-chloro-5a,6,7,8,9,9a-hexahydro-, (5aS,9aS)-UNII-533O919MKOCHEMBL366617SCHEMBL7397225RG-12915 FREE BASE(5aS-(4(R*),5aalpha,9aalpha))-N-1-Azabicyclo(2.2.2)oct-3-yl-2-chloro-5a,6,7,8,9,9a-hexahydro-4-dibenzofurancarboxamide4-DIBENZOFURANCARBOXAMIDE, N-1-AZABICYCLO(2.2.2)OCT-3-YL-2-CHLORO-5A,6,7,8,9,9A-HEXAHYDRO-, (5AS-(4(R*),5A.ALPHA.,9A.ALPHA.))-RG 12915,RG12915N-(1-azabicyclo(2.2.2)octan-3-yl)-2-chloro-5a,6,7,8,9,9a-hexahydrodibenzofuran-4-carboxamide4-Dibenzofurancarboxamide, N-(3S)-1-azabicyclo[2.2.2]oct-3-yl-2-chloro-5a,6,7,8,9,9a-hexahydro-, (5aS,9aS)- (9CI)
Database identifiers
- CAS
136174-04-4
Properties
Computed structural propertiesFilling in
- XLogP
- 3.7
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 522
Physicochemical properties
- Boiling point
- 462.6 · 462.6±45.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- pka
- 13.83 · 13.83±0.20(Predicted)
- FDA UNII
- 533 O919MKO · 533O919MKO
Chemistry & industry
Applications
UsesRG-12915 is a selective 5-HT3 antagonist, with IC50 value of 0.16 nM.
Related reactions
0 records
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Compound notes
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