23Q

(2S,3S,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine

Created:2009-12-14
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count3
Bond Count57
Aromatic Bond Count12
2D diagram of 23Q

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Chemical Component Summary

Name(2S,3S,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine
Systematic Name (OpenEye OEToolkits)(2S,3S,5R,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-amine
FormulaC22 H27 F N2 O2
Molecular Weight370.46
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.352COc1cc2CCN3C[CH]([CH](N)C[CH]3c2cc1OC)c4cccc(CF)c4
SMILESOpenEye OEToolkits1.7.0COc1cc2c(cc1OC)C3CC(C(CN3CC2)c4cccc(c4)CF)N
Canonical SMILESCACTVS3.352 COc1cc2CCN3C[C@@H]([C@@H](N)C[C@H]3c2cc1OC)c4cccc(CF)c4
Canonical SMILESOpenEye OEToolkits1.7.0 COc1cc2c(cc1OC)[C@@H]3C[C@@H]([C@H](C[N@]3CC2)c4cccc(c4)CF)N
InChIInChI1.03 InChI=1S/C22H27FN2O2/c1-26-21-9-16-6-7-25-13-18(15-5-3-4-14(8-15)12-23)19(24)11-20(25)17(16)10-22(21)27-2/h3-5,8-10,18-20H,6-7,11-13,24H2,1-2H3/t18-,19+,20+/m1/s1
InChIKeyInChI1.03 OQMKJZHTWPQABR-AABGKKOBSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1229820
PubChem 46216692
ChEMBL CHEMBL1229820