1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine

C19H22F2N2O2 — CID 71151120

IUPAC1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
SMILESCOc1cc(F)c2ncc(F)c(CCC34CCC(N)(CC3)CO4)c2c1
InChIInChI=1S/C19H22F2N2O2/c1-24-12-8-14-13(16(21)10-23-17(14)15(20)9-12)2-3-19-6-4-18(22,5-7-19)11-25-19/h8-10H,2-7,11,22H2,1H3
InChIKeyMGVACTVLOAEIGO-UHFFFAOYSA-N
MW348.39 g/mol
LogP3.49
Rot. Bonds4

About 1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine

1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine (PubChem CID 71151120) has the molecular formula C19H22F2N2O2 and a molecular weight of 348.39 g/mol. Its IUPAC name is 1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine.

Molecular Properties

Compound Name1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
PubChem CID71151120
Molecular FormulaC19H22F2N2O2
Molecular Weight348.39 g/mol
Exact Mass348.16
IUPAC Name1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
SMILESCOc1cc(F)c2ncc(F)c(CCC34CCC(N)(CC3)CO4)c2c1
InChIInChI=1S/C19H22F2N2O2/c1-24-12-8-14-13(16(21)10-23-17(14)15(20)9-12)2-3-19-6-4-18(22,5-7-19)11-25-19/h8-10H,2-7,11,22H2,1H3
InChIKeyMGVACTVLOAEIGO-UHFFFAOYSA-N
XLogP3.49
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?
The IUPAC name of 1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine (CID 71151120) is 1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine.
What is the SMILES notation for 1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?
The canonical SMILES for 1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine is COc1cc(F)c2ncc(F)c(CCC34CCC(N)(CC3)CO4)c2c1.
What is the InChIKey of 1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?
The InChIKey is MGVACTVLOAEIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O2/c1-24-12-8-14-13(16(21)10-23-17(14)15(20)9-12)2-3-19-6-4-18(22,5-7-19)11-25-19/h8-10H,2-7,11,22H2,1H3.
What are the key properties of 1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?
1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine has a molecular weight of 348.39 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine is sourced from PubChem (CID 71151120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).