7-butan-2-yloxy-2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]imidazo[1,2-a]pyridine-6-carboxylic acid

C18H21FN2O4 — CID 164554929

IUPAC7-butan-2-yloxy-2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]imidazo[1,2-a]pyridine-6-carboxylic acid
SMILESCCC(C)Oc1cc2nc(C34COC(CF)(C3)C4)cn2cc1C(=O)O
InChIInChI=1S/C18H21FN2O4/c1-3-11(2)25-13-4-15-20-14(6-21(15)5-12(13)16(22)23)17-7-18(8-17,9-19)24-10-17/h4-6,11H,3,7-10H2,1-2H3,(H,22,23)
InChIKeySOKCJIQZYRSMEI-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.98
Rot. Bonds6

About 7-butan-2-yloxy-2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]imidazo[1,2-a]pyridine-6-carboxylic acid

7-butan-2-yloxy-2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]imidazo[1,2-a]pyridine-6-carboxylic acid (PubChem CID 164554929) has the molecular formula C18H21FN2O4 and a molecular weight of 348.37 g/mol. Its IUPAC name is 7-butan-2-yloxy-2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]imidazo[1,2-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name7-butan-2-yloxy-2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]imidazo[1,2-a]pyridine-6-carboxylic acid
PubChem CID164554929
Molecular FormulaC18H21FN2O4
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Name7-butan-2-yloxy-2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]imidazo[1,2-a]pyridine-6-carboxylic acid
SMILESCCC(C)Oc1cc2nc(C34COC(CF)(C3)C4)cn2cc1C(=O)O
InChIInChI=1S/C18H21FN2O4/c1-3-11(2)25-13-4-15-20-14(6-21(15)5-12(13)16(22)23)17-7-18(8-17,9-19)24-10-17/h4-6,11H,3,7-10H2,1-2H3,(H,22,23)
InChIKeySOKCJIQZYRSMEI-UHFFFAOYSA-N
XLogP2.98
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yloxy-2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]imidazo[1,2-a]pyridine-6-carboxylic acid?
The IUPAC name of 7-butan-2-yloxy-2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]imidazo[1,2-a]pyridine-6-carboxylic acid (CID 164554929) is 7-butan-2-yloxy-2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]imidazo[1,2-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 7-butan-2-yloxy-2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]imidazo[1,2-a]pyridine-6-carboxylic acid?
The canonical SMILES for 7-butan-2-yloxy-2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]imidazo[1,2-a]pyridine-6-carboxylic acid is CCC(C)Oc1cc2nc(C34COC(CF)(C3)C4)cn2cc1C(=O)O.
What is the InChIKey of 7-butan-2-yloxy-2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]imidazo[1,2-a]pyridine-6-carboxylic acid?
The InChIKey is SOKCJIQZYRSMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O4/c1-3-11(2)25-13-4-15-20-14(6-21(15)5-12(13)16(22)23)17-7-18(8-17,9-19)24-10-17/h4-6,11H,3,7-10H2,1-2H3,(H,22,23).
What are the key properties of 7-butan-2-yloxy-2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]imidazo[1,2-a]pyridine-6-carboxylic acid?
7-butan-2-yloxy-2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]imidazo[1,2-a]pyridine-6-carboxylic acid has a molecular weight of 348.37 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yloxy-2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]imidazo[1,2-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 164554929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).