[(S)-[(2R,5S,6S)-6-(1,1-difluoroethyl)-1-azabicyclo[3.2.1]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate

C22H26F2N2O3 — CID 11712652

IUPAC[(S)-[(2R,5S,6S)-6-(1,1-difluoroethyl)-1-azabicyclo[3.2.1]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
SMILESCOc1ccc2nccc([C@H](OC(C)=O)[C@H]3CC[C@@H]4CN3C[C@H]4C(C)(F)F)c2c1
InChIInChI=1S/C22H26F2N2O3/c1-13(27)29-21(16-8-9-25-19-6-5-15(28-3)10-17(16)19)20-7-4-14-11-26(20)12-18(14)22(2,23)24/h5-6,8-10,14,18,20-21H,4,7,11-12H2,1-3H3/t14-,18-,20-,21+/m1/s1
InChIKeyDQDLOTWBCKLQCD-STCFGPAYSA-N
MW404.46 g/mol
LogP4.21
Rot. Bonds5

About [(S)-[(2R,5S,6S)-6-(1,1-difluoroethyl)-1-azabicyclo[3.2.1]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate

[(S)-[(2R,5S,6S)-6-(1,1-difluoroethyl)-1-azabicyclo[3.2.1]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate (PubChem CID 11712652) has the molecular formula C22H26F2N2O3 and a molecular weight of 404.46 g/mol. Its IUPAC name is [(S)-[(2R,5S,6S)-6-(1,1-difluoroethyl)-1-azabicyclo[3.2.1]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate.

Molecular Properties

Compound Name[(S)-[(2R,5S,6S)-6-(1,1-difluoroethyl)-1-azabicyclo[3.2.1]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
PubChem CID11712652
Molecular FormulaC22H26F2N2O3
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name[(S)-[(2R,5S,6S)-6-(1,1-difluoroethyl)-1-azabicyclo[3.2.1]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
SMILESCOc1ccc2nccc([C@H](OC(C)=O)[C@H]3CC[C@@H]4CN3C[C@H]4C(C)(F)F)c2c1
InChIInChI=1S/C22H26F2N2O3/c1-13(27)29-21(16-8-9-25-19-6-5-15(28-3)10-17(16)19)20-7-4-14-11-26(20)12-18(14)22(2,23)24/h5-6,8-10,14,18,20-21H,4,7,11-12H2,1-3H3/t14-,18-,20-,21+/m1/s1
InChIKeyDQDLOTWBCKLQCD-STCFGPAYSA-N
XLogP4.21
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(S)-[(2R,5S,6S)-6-(1,1-difluoroethyl)-1-azabicyclo[3.2.1]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate with MolForge

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Related Compounds

[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 990629
[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 98642697
[(S)-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 7178996
[(R)-[(2S,4S,5S)-5-(1-fluoroethyl)-5-hydroxy-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 102252633
[(S)-(6-methoxyquinolin-4-yl)-[(2R,4S)-5-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-methylpropanoate
CID 10762459
[(S)-[5-[(1Z,3E)-5-amino-5-oxopenta-1,3-dienyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 135001605
[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] (2S)-2-amino-3,3-dimethylbutanoate
CID 164672445
[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate
CID 101354812
(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2,2-dimethylpropanoate
CID 162020810
[(S)-[(2R,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate tetrafluoroborate
CID 11751836
1-[6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethanone
CID 135033521
[(S)-[(2S,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 7178979

Frequently Asked Questions

What is the IUPAC name of [(S)-[(2R,5S,6S)-6-(1,1-difluoroethyl)-1-azabicyclo[3.2.1]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate?
The IUPAC name of [(S)-[(2R,5S,6S)-6-(1,1-difluoroethyl)-1-azabicyclo[3.2.1]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate (CID 11712652) is [(S)-[(2R,5S,6S)-6-(1,1-difluoroethyl)-1-azabicyclo[3.2.1]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate.
What is the SMILES notation for [(S)-[(2R,5S,6S)-6-(1,1-difluoroethyl)-1-azabicyclo[3.2.1]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate?
The canonical SMILES for [(S)-[(2R,5S,6S)-6-(1,1-difluoroethyl)-1-azabicyclo[3.2.1]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate is COc1ccc2nccc([C@H](OC(C)=O)[C@H]3CC[C@@H]4CN3C[C@H]4C(C)(F)F)c2c1.
What is the InChIKey of [(S)-[(2R,5S,6S)-6-(1,1-difluoroethyl)-1-azabicyclo[3.2.1]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate?
The InChIKey is DQDLOTWBCKLQCD-STCFGPAYSA-N. The full InChI is InChI=1S/C22H26F2N2O3/c1-13(27)29-21(16-8-9-25-19-6-5-15(28-3)10-17(16)19)20-7-4-14-11-26(20)12-18(14)22(2,23)24/h5-6,8-10,14,18,20-21H,4,7,11-12H2,1-3H3/t14-,18-,20-,21+/m1/s1.
What are the key properties of [(S)-[(2R,5S,6S)-6-(1,1-difluoroethyl)-1-azabicyclo[3.2.1]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate?
[(S)-[(2R,5S,6S)-6-(1,1-difluoroethyl)-1-azabicyclo[3.2.1]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate has a molecular weight of 404.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(2R,5S,6S)-6-(1,1-difluoroethyl)-1-azabicyclo[3.2.1]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate is sourced from PubChem (CID 11712652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).