[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone

C17H16ClFN2O3 — CID 45174395

IUPAC[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone
SMILESO=C(c1coc(COc2ccc(F)cc2Cl)n1)N1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H16ClFN2O3/c18-13-6-11(19)2-4-15(13)23-9-16-20-14(8-24-16)17(22)21-7-10-1-3-12(21)5-10/h2,4,6,8,10,12H,1,3,5,7,9H2/t10-,12-/m0/s1
InChIKeyZZVAUYJUXJDLBB-JQWIXIFHSA-N
MW350.78 g/mol
LogP3.67
Rot. Bonds4

About [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone

[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone (PubChem CID 45174395) has the molecular formula C17H16ClFN2O3 and a molecular weight of 350.78 g/mol. Its IUPAC name is [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone
PubChem CID45174395
Molecular FormulaC17H16ClFN2O3
Molecular Weight350.78 g/mol
Exact Mass350.08
IUPAC Name[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone
SMILESO=C(c1coc(COc2ccc(F)cc2Cl)n1)N1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H16ClFN2O3/c18-13-6-11(19)2-4-15(13)23-9-16-20-14(8-24-16)17(22)21-7-10-1-3-12(21)5-10/h2,4,6,8,10,12H,1,3,5,7,9H2/t10-,12-/m0/s1
InChIKeyZZVAUYJUXJDLBB-JQWIXIFHSA-N
XLogP3.67
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone?
The IUPAC name of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone (CID 45174395) is [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone?
The canonical SMILES for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone is O=C(c1coc(COc2ccc(F)cc2Cl)n1)N1C[C@H]2CC[C@H]1C2.
What is the InChIKey of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone?
The InChIKey is ZZVAUYJUXJDLBB-JQWIXIFHSA-N. The full InChI is InChI=1S/C17H16ClFN2O3/c18-13-6-11(19)2-4-15(13)23-9-16-20-14(8-24-16)17(22)21-7-10-1-3-12(21)5-10/h2,4,6,8,10,12H,1,3,5,7,9H2/t10-,12-/m0/s1.
What are the key properties of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone?
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone has a molecular weight of 350.78 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 45174395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).