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23Q : Summary

Code

23Q

One-letter code

X

Molecule 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 names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (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

Formula

C22 H27 F N2 O2

Formal charge

0

Molecular weight

370.46 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 COc1cc2CCN3C[CH]([CH](N)C[CH]3c2cc1OC)c4cccc(CF)c4
SMILES OpenEye OEToolkits 1.7.0 COc1cc2c(cc1OC)C3CC(C(CN3CC2)c4cccc(c4)CF)N
Canonical SMILES CACTVS 3.352 COc1cc2CCN3C[C@@H]([C@@H](N)C[C@H]3c2cc1OC)c4cccc(CF)c4
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1cc2c(cc1OC)[C@@H]3C[C@@H]([C@H](C[N@]3CC2)c4cccc(c4)CF)N

IUPAC InChI

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

IUPAC InChI key

OQMKJZHTWPQABR-AABGKKOBSA-N
23Q

wwPDB Information

Atom count

54 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-12-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned