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

C23H24FN3O3 — CID 154605071

IUPAC1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](Oc2cc(-c3cc(F)c(O)cc3CC)cn3cncc23)C1
InChIInChI=1S/C23H24FN3O3/c1-3-15-8-21(28)19(24)10-18(15)16-9-22(20-11-25-14-27(20)12-16)30-17-6-5-7-26(13-17)23(29)4-2/h4,8-12,14,17,28H,2-3,5-7,13H2,1H3/t17-/m0/s1
InChIKeyPXIJXIBXNWNYDR-KRWDZBQOSA-N
MW409.46 g/mol
LogP3.96
Rot. Bonds5

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

1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 154605071) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID154605071
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](Oc2cc(-c3cc(F)c(O)cc3CC)cn3cncc23)C1
InChIInChI=1S/C23H24FN3O3/c1-3-15-8-21(28)19(24)10-18(15)16-9-22(20-11-25-14-27(20)12-16)30-17-6-5-7-26(13-17)23(29)4-2/h4,8-12,14,17,28H,2-3,5-7,13H2,1H3/t17-/m0/s1
InChIKeyPXIJXIBXNWNYDR-KRWDZBQOSA-N
XLogP3.96
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.96
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-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 154605071) is 1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](Oc2cc(-c3cc(F)c(O)cc3CC)cn3cncc23)C1.
What is the InChIKey of 1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is PXIJXIBXNWNYDR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-3-15-8-21(28)19(24)10-18(15)16-9-22(20-11-25-14-27(20)12-16)30-17-6-5-7-26(13-17)23(29)4-2/h4,8-12,14,17,28H,2-3,5-7,13H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 409.46 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154605071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).