1-[3,3-difluoro-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one

C21H19F2N3O3 — CID 154605094

IUPAC1-[3,3-difluoro-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc(-c3ccc(O)cc3)cn3cncc23)C(F)(F)C1
InChIInChI=1S/C21H19F2N3O3/c1-2-20(28)25-8-7-19(21(22,23)12-25)29-18-9-15(11-26-13-24-10-17(18)26)14-3-5-16(27)6-4-14/h2-6,9-11,13,19,27H,1,7-8,12H2
InChIKeyJQHWQYIPZZAUOD-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.51
Rot. Bonds4

About 1-[3,3-difluoro-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[3,3-difluoro-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 154605094) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is 1-[3,3-difluoro-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3,3-difluoro-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID154605094
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name1-[3,3-difluoro-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc(-c3ccc(O)cc3)cn3cncc23)C(F)(F)C1
InChIInChI=1S/C21H19F2N3O3/c1-2-20(28)25-8-7-19(21(22,23)12-25)29-18-9-15(11-26-13-24-10-17(18)26)14-3-5-16(27)6-4-14/h2-6,9-11,13,19,27H,1,7-8,12H2
InChIKeyJQHWQYIPZZAUOD-UHFFFAOYSA-N
XLogP3.51
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.51
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-[3,3-difluoro-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3,3-difluoro-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 154605094) is 1-[3,3-difluoro-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3,3-difluoro-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3,3-difluoro-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc(-c3ccc(O)cc3)cn3cncc23)C(F)(F)C1.
What is the InChIKey of 1-[3,3-difluoro-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is JQHWQYIPZZAUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c1-2-20(28)25-8-7-19(21(22,23)12-25)29-18-9-15(11-26-13-24-10-17(18)26)14-3-5-16(27)6-4-14/h2-6,9-11,13,19,27H,1,7-8,12H2.
What are the key properties of 1-[3,3-difluoro-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one?
1-[3,3-difluoro-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 399.40 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-difluoro-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154605094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).