2-[(3-bromoquinolin-6-yl)oxy-(5-fluoro-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethyl 2-(3-bromoquinolin-6-yl)oxy-2-(5-fluoro-2-pyridinyl)acetate

C35H24Br2F2N6O5 — CID 161113280

IUPAC2-[(3-bromoquinolin-6-yl)oxy-(5-fluoro-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethyl 2-(3-bromoquinolin-6-yl)oxy-2-(5-fluoro-2-pyridinyl)acetate
SMILESCCOC(=O)C(Oc1ccc2ncc(Br)cc2c1)c1ccc(F)cn1.Fc1ccc(C(Oc2ccc3ncc(Br)cc3c2)c2nnco2)nc1
InChIInChI=1S/C18H14BrFN2O3.C17H10BrFN4O2/c1-2-24-18(23)17(16-5-3-13(20)10-22-16)25-14-4-6-15-11(8-14)7-12(19)9-21-15;18-11-5-10-6-13(2-4-14(10)20-7-11)25-16(17-23-22-9-24-17)15-3-1-12(19)8-21-15/h3-10,17H,2H2,1H3;1-9,16H
InChIKeyUJZCPXGSPAXMLJ-UHFFFAOYSA-N
MW806.42 g/mol
LogP8.30
Rot. Bonds9

About 2-[(3-bromoquinolin-6-yl)oxy-(5-fluoro-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethyl 2-(3-bromoquinolin-6-yl)oxy-2-(5-fluoro-2-pyridinyl)acetate

2-[(3-bromoquinolin-6-yl)oxy-(5-fluoro-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethyl 2-(3-bromoquinolin-6-yl)oxy-2-(5-fluoro-2-pyridinyl)acetate (PubChem CID 161113280) has the molecular formula C35H24Br2F2N6O5 and a molecular weight of 806.42 g/mol. Its IUPAC name is 2-[(3-bromoquinolin-6-yl)oxy-(5-fluoro-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethyl 2-(3-bromoquinolin-6-yl)oxy-2-(5-fluoro-2-pyridinyl)acetate.

Molecular Properties

Compound Name2-[(3-bromoquinolin-6-yl)oxy-(5-fluoro-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethyl 2-(3-bromoquinolin-6-yl)oxy-2-(5-fluoro-2-pyridinyl)acetate
PubChem CID161113280
Molecular FormulaC35H24Br2F2N6O5
Molecular Weight806.42 g/mol
Exact Mass804.01
IUPAC Name2-[(3-bromoquinolin-6-yl)oxy-(5-fluoro-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethyl 2-(3-bromoquinolin-6-yl)oxy-2-(5-fluoro-2-pyridinyl)acetate
SMILESCCOC(=O)C(Oc1ccc2ncc(Br)cc2c1)c1ccc(F)cn1.Fc1ccc(C(Oc2ccc3ncc(Br)cc3c2)c2nnco2)nc1
InChIInChI=1S/C18H14BrFN2O3.C17H10BrFN4O2/c1-2-24-18(23)17(16-5-3-13(20)10-22-16)25-14-4-6-15-11(8-14)7-12(19)9-21-15;18-11-5-10-6-13(2-4-14(10)20-7-11)25-16(17-23-22-9-24-17)15-3-1-12(19)8-21-15/h3-10,17H,2H2,1H3;1-9,16H
InChIKeyUJZCPXGSPAXMLJ-UHFFFAOYSA-N
XLogP8.30
TPSA135.24 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.42
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[(3-bromoquinolin-6-yl)oxy-(5-fluoro-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethyl 2-(3-bromoquinolin-6-yl)oxy-2-(5-fluoro-2-pyridinyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromoquinolin-6-yl)oxy-(5-fluoro-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethyl 2-(3-bromoquinolin-6-yl)oxy-2-(5-fluoro-2-pyridinyl)acetate?
The IUPAC name of 2-[(3-bromoquinolin-6-yl)oxy-(5-fluoro-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethyl 2-(3-bromoquinolin-6-yl)oxy-2-(5-fluoro-2-pyridinyl)acetate (CID 161113280) is 2-[(3-bromoquinolin-6-yl)oxy-(5-fluoro-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethyl 2-(3-bromoquinolin-6-yl)oxy-2-(5-fluoro-2-pyridinyl)acetate.
What is the SMILES notation for 2-[(3-bromoquinolin-6-yl)oxy-(5-fluoro-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethyl 2-(3-bromoquinolin-6-yl)oxy-2-(5-fluoro-2-pyridinyl)acetate?
The canonical SMILES for 2-[(3-bromoquinolin-6-yl)oxy-(5-fluoro-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethyl 2-(3-bromoquinolin-6-yl)oxy-2-(5-fluoro-2-pyridinyl)acetate is CCOC(=O)C(Oc1ccc2ncc(Br)cc2c1)c1ccc(F)cn1.Fc1ccc(C(Oc2ccc3ncc(Br)cc3c2)c2nnco2)nc1.
What is the InChIKey of 2-[(3-bromoquinolin-6-yl)oxy-(5-fluoro-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethyl 2-(3-bromoquinolin-6-yl)oxy-2-(5-fluoro-2-pyridinyl)acetate?
The InChIKey is UJZCPXGSPAXMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2O3.C17H10BrFN4O2/c1-2-24-18(23)17(16-5-3-13(20)10-22-16)25-14-4-6-15-11(8-14)7-12(19)9-21-15;18-11-5-10-6-13(2-4-14(10)20-7-11)25-16(17-23-22-9-24-17)15-3-1-12(19)8-21-15/h3-10,17H,2H2,1H3;1-9,16H.
What are the key properties of 2-[(3-bromoquinolin-6-yl)oxy-(5-fluoro-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethyl 2-(3-bromoquinolin-6-yl)oxy-2-(5-fluoro-2-pyridinyl)acetate?
2-[(3-bromoquinolin-6-yl)oxy-(5-fluoro-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethyl 2-(3-bromoquinolin-6-yl)oxy-2-(5-fluoro-2-pyridinyl)acetate has a molecular weight of 806.42 g/mol, XLogP of 8.30, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromoquinolin-6-yl)oxy-(5-fluoro-2-pyridinyl)methyl]-1,3,4-oxadiazole;ethyl 2-(3-bromoquinolin-6-yl)oxy-2-(5-fluoro-2-pyridinyl)acetate is sourced from PubChem (CID 161113280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).