(R)-[(3S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl]-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]methanol

C26H27FN2O2 — CID 172966221

IUPAC(R)-[(3S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl]-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]methanol
SMILESC=C[C@H]1CN2CC[C@H]1[C@H]([C@@H](O)c1cc(-c3ccc(F)cc3)nc3ccc(OC)cc13)C2
InChIInChI=1S/C26H27FN2O2/c1-3-16-14-29-11-10-20(16)23(15-29)26(30)22-13-25(17-4-6-18(27)7-5-17)28-24-9-8-19(31-2)12-21(22)24/h3-9,12-13,16,20,23,26,30H,1,10-11,14-15H2,2H3/t16-,20+,23+,26-/m0/s1
InChIKeyXAJAHMDPLMPZBG-LFSWIFPCSA-N
MW418.51 g/mol
LogP4.84
Rot. Bonds5

About (R)-[(3S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl]-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]methanol

(R)-[(3S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl]-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]methanol (PubChem CID 172966221) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is (R)-[(3S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl]-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]methanol.

Molecular Properties

Compound Name(R)-[(3S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl]-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]methanol
PubChem CID172966221
Molecular FormulaC26H27FN2O2
Molecular Weight418.51 g/mol
Exact Mass418.21
IUPAC Name(R)-[(3S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl]-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]methanol
SMILESC=C[C@H]1CN2CC[C@H]1[C@H]([C@@H](O)c1cc(-c3ccc(F)cc3)nc3ccc(OC)cc13)C2
InChIInChI=1S/C26H27FN2O2/c1-3-16-14-29-11-10-20(16)23(15-29)26(30)22-13-25(17-4-6-18(27)7-5-17)28-24-9-8-19(31-2)12-21(22)24/h3-9,12-13,16,20,23,26,30H,1,10-11,14-15H2,2H3/t16-,20+,23+,26-/m0/s1
InChIKeyXAJAHMDPLMPZBG-LFSWIFPCSA-N
XLogP4.84
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (R)-[(3S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl]-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]methanol with MolForge

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Related Compounds

(R)-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]-[(2S,4S)-5-[(E)-hydroxyiminomethyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 45480836
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methanol
CID 141389815
(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(4-methylsulfanylphenyl)quinolin-4-yl]methanol
CID 44535776
[(5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl)-(6-methoxyquinolin-4-yl)methyl] 2-acetyloxybenzoate
CID 23736805
(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxy-2-quinolin-2-ylquinolin-4-yl)methanol
CID 143470916
[2-(4-methoxyphenyl)quinolin-4-yl]-pyrrolidin-2-ylmethanol
CID 78129978
(R)-[(2S,8R)-5-amino-8-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 139239213
(S)-[2-(4-methoxyphenyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol
CID 53298715
[4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinolin-2-yl] hydrogen sulfate
CID 140604544
tert-butyl 4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinoline-2-carboxylate
CID 142160393
(R)-[2-(benzenesulfonyl)-6-methoxyquinolin-4-yl]-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 166447557
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-(111C)methoxyquinolin-4-yl)methanol
CID 56643420

Frequently Asked Questions

What is the IUPAC name of (R)-[(3S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl]-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]methanol?
The IUPAC name of (R)-[(3S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl]-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]methanol (CID 172966221) is (R)-[(3S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl]-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]methanol.
What is the SMILES notation for (R)-[(3S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl]-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]methanol?
The canonical SMILES for (R)-[(3S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl]-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]methanol is C=C[C@H]1CN2CC[C@H]1[C@H]([C@@H](O)c1cc(-c3ccc(F)cc3)nc3ccc(OC)cc13)C2.
What is the InChIKey of (R)-[(3S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl]-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]methanol?
The InChIKey is XAJAHMDPLMPZBG-LFSWIFPCSA-N. The full InChI is InChI=1S/C26H27FN2O2/c1-3-16-14-29-11-10-20(16)23(15-29)26(30)22-13-25(17-4-6-18(27)7-5-17)28-24-9-8-19(31-2)12-21(22)24/h3-9,12-13,16,20,23,26,30H,1,10-11,14-15H2,2H3/t16-,20+,23+,26-/m0/s1.
What are the key properties of (R)-[(3S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl]-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]methanol?
(R)-[(3S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl]-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]methanol has a molecular weight of 418.51 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(3S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl]-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]methanol is sourced from PubChem (CID 172966221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).