1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one

C22H22FN3O3 — CID 154605142

IUPAC1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(COc2cc(-c3cc(F)c(O)cc3CC)cn3cncc23)C1
InChIInChI=1S/C22H22FN3O3/c1-3-15-5-20(27)18(23)7-17(15)16-6-21(19-8-24-13-26(19)11-16)29-12-14-9-25(10-14)22(28)4-2/h4-8,11,13-14,27H,2-3,9-10,12H2,1H3
InChIKeyRTRQHWFBIRJGSL-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.43
Rot. Bonds6

About 1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 154605142) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID154605142
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(COc2cc(-c3cc(F)c(O)cc3CC)cn3cncc23)C1
InChIInChI=1S/C22H22FN3O3/c1-3-15-5-20(27)18(23)7-17(15)16-6-21(19-8-24-13-26(19)11-16)29-12-14-9-25(10-14)22(28)4-2/h4-8,11,13-14,27H,2-3,9-10,12H2,1H3
InChIKeyRTRQHWFBIRJGSL-UHFFFAOYSA-N
XLogP3.43
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one (CID 154605142) is 1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(COc2cc(-c3cc(F)c(O)cc3CC)cn3cncc23)C1.
What is the InChIKey of 1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is RTRQHWFBIRJGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-3-15-5-20(27)18(23)7-17(15)16-6-21(19-8-24-13-26(19)11-16)29-12-14-9-25(10-14)22(28)4-2/h4-8,11,13-14,27H,2-3,9-10,12H2,1H3.
What are the key properties of 1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 395.43 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154605142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).