1-[(1S,5R)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C25H26FN3O3 — CID 154605082

IUPAC1-[(1S,5R)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc(-c3cc(F)c(O)cc3CC)cn3cncc13)C2
InChIInChI=1S/C25H26FN3O3/c1-3-15-7-23(30)21(26)11-20(15)16-8-24(22-12-27-14-28(22)13-16)32-19-9-17-5-6-18(10-19)29(17)25(31)4-2/h4,7-8,11-14,17-19,30H,2-3,5-6,9-10H2,1H3/t17-,18+,19?
InChIKeyJZUKXRGOELGOAQ-DFNIBXOVSA-N
MW435.50 g/mol
LogP4.50
Rot. Bonds5

About 1-[(1S,5R)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[(1S,5R)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 154605082) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
PubChem CID154605082
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name1-[(1S,5R)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc(-c3cc(F)c(O)cc3CC)cn3cncc13)C2
InChIInChI=1S/C25H26FN3O3/c1-3-15-7-23(30)21(26)11-20(15)16-8-24(22-12-27-14-28(22)13-16)32-19-9-17-5-6-18(10-19)29(17)25(31)4-2/h4,7-8,11-14,17-19,30H,2-3,5-6,9-10H2,1H3/t17-,18+,19?
InChIKeyJZUKXRGOELGOAQ-DFNIBXOVSA-N
XLogP4.50
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.50
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-[(1S,5R)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1S,5R)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 154605082) is 1-[(1S,5R)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1S,5R)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1S,5R)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc(-c3cc(F)c(O)cc3CC)cn3cncc13)C2.
What is the InChIKey of 1-[(1S,5R)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The InChIKey is JZUKXRGOELGOAQ-DFNIBXOVSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-3-15-7-23(30)21(26)11-20(15)16-8-24(22-12-27-14-28(22)13-16)32-19-9-17-5-6-18(10-19)29(17)25(31)4-2/h4,7-8,11-14,17-19,30H,2-3,5-6,9-10H2,1H3/t17-,18+,19?.
What are the key properties of 1-[(1S,5R)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
1-[(1S,5R)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 435.50 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 154605082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).