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

C25H26FN3O3 — CID 45480836

IUPAC(R)-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]-[(2S,4S)-5-[(E)-hydroxyiminomethyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESCOc1ccc2nc(-c3ccc(F)cc3)cc([C@@H](O)[C@@H]3C[C@@H]4CCN3CC4/C=N/O)c2c1
InChIInChI=1S/C25H26FN3O3/c1-32-19-6-7-22-20(11-19)21(12-23(28-22)15-2-4-18(26)5-3-15)25(30)24-10-16-8-9-29(24)14-17(16)13-27-31/h2-7,11-13,16-17,24-25,30-31H,8-10,14H2,1H3/b27-13+/t16-,17?,24-,25+/m0/s1
InChIKeyFWDRGIBJBIBPJA-CBNMJHKCSA-N
MW435.50 g/mol
LogP4.25
Rot. Bonds5

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

(R)-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]-[(2S,4S)-5-[(E)-hydroxyiminomethyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol (PubChem CID 45480836) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is (R)-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]-[(2S,4S)-5-[(E)-hydroxyiminomethyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol.

Molecular Properties

Compound Name(R)-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]-[(2S,4S)-5-[(E)-hydroxyiminomethyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
PubChem CID45480836
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name(R)-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]-[(2S,4S)-5-[(E)-hydroxyiminomethyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESCOc1ccc2nc(-c3ccc(F)cc3)cc([C@@H](O)[C@@H]3C[C@@H]4CCN3CC4/C=N/O)c2c1
InChIInChI=1S/C25H26FN3O3/c1-32-19-6-7-22-20(11-19)21(12-23(28-22)15-2-4-18(26)5-3-15)25(30)24-10-16-8-9-29(24)14-17(16)13-27-31/h2-7,11-13,16-17,24-25,30-31H,8-10,14H2,1H3/b27-13+/t16-,17?,24-,25+/m0/s1
InChIKeyFWDRGIBJBIBPJA-CBNMJHKCSA-N
XLogP4.25
TPSA78.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

(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
(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxy-2-quinolin-2-ylquinolin-4-yl)methanol
CID 143470916
(R)-[(3S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl]-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]methanol
CID 172966221
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-(111C)methoxyquinolin-4-yl)methanol
CID 56643420
[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 16759993
(R)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 5484444
[4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinolin-2-yl] hydrogen sulfate
CID 140604544
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate
CID 23624046
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrobromide
CID 71719620
(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydroiodide
CID 69334291
(R)-(2-bromo-6-methoxyquinolin-4-yl)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 102294583

Frequently Asked Questions

What is the IUPAC name of (R)-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]-[(2S,4S)-5-[(E)-hydroxyiminomethyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The IUPAC name of (R)-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]-[(2S,4S)-5-[(E)-hydroxyiminomethyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol (CID 45480836) is (R)-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]-[(2S,4S)-5-[(E)-hydroxyiminomethyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol.
What is the SMILES notation for (R)-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]-[(2S,4S)-5-[(E)-hydroxyiminomethyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The canonical SMILES for (R)-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]-[(2S,4S)-5-[(E)-hydroxyiminomethyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol is COc1ccc2nc(-c3ccc(F)cc3)cc([C@@H](O)[C@@H]3C[C@@H]4CCN3CC4/C=N/O)c2c1.
What is the InChIKey of (R)-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]-[(2S,4S)-5-[(E)-hydroxyiminomethyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The InChIKey is FWDRGIBJBIBPJA-CBNMJHKCSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-32-19-6-7-22-20(11-19)21(12-23(28-22)15-2-4-18(26)5-3-15)25(30)24-10-16-8-9-29(24)14-17(16)13-27-31/h2-7,11-13,16-17,24-25,30-31H,8-10,14H2,1H3/b27-13+/t16-,17?,24-,25+/m0/s1.
What are the key properties of (R)-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]-[(2S,4S)-5-[(E)-hydroxyiminomethyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol?
(R)-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]-[(2S,4S)-5-[(E)-hydroxyiminomethyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol has a molecular weight of 435.50 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]-[(2S,4S)-5-[(E)-hydroxyiminomethyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol is sourced from PubChem (CID 45480836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).