2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone

C27H27FN4O2 — CID 159718357

IUPAC2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone
SMILESCC(C)N1CCC(c2nc(C(=O)Cc3cc4cc(-c5cncc(F)c5)ccc4cn3)co2)CC1
InChIInChI=1S/C27H27FN4O2/c1-17(2)32-7-5-18(6-8-32)27-31-25(16-34-27)26(33)12-24-11-21-9-19(3-4-20(21)14-30-24)22-10-23(28)15-29-13-22/h3-4,9-11,13-18H,5-8,12H2,1-2H3
InChIKeyMZSGCZLAVQYBBF-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.44
Rot. Bonds6

About 2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone

2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone (PubChem CID 159718357) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone
PubChem CID159718357
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Name2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone
SMILESCC(C)N1CCC(c2nc(C(=O)Cc3cc4cc(-c5cncc(F)c5)ccc4cn3)co2)CC1
InChIInChI=1S/C27H27FN4O2/c1-17(2)32-7-5-18(6-8-32)27-31-25(16-34-27)26(33)12-24-11-21-9-19(3-4-20(21)14-30-24)22-10-23(28)15-29-13-22/h3-4,9-11,13-18H,5-8,12H2,1-2H3
InChIKeyMZSGCZLAVQYBBF-UHFFFAOYSA-N
XLogP5.44
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-oxazol-4-yl)ethanone
CID 159655174
N-[6-(5-fluoro-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazole-4-carboxamide
CID 138590480
1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone
CID 146892193
2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone
CID 158589955
2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone;2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-oxazol-4-yl)ethanone;1-(7-fluoro-6-pyridin-3-ylisoquinolin-3-yl)-3-piperidin-1-ylpropan-2-one;2-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-(6-pyridin-3-ylisoquinolin-3-yl)ethanone;1-(2-piperidin-4-yl-1,3-oxazol-4-yl)-2-(6-pyridin-3-ylisoquinolin-3-yl)ethanone
CID 159655171
6-(5-fluoro-3-pyridinyl)-N-[1-[2-(1-propan-2-ylpiperidin-4-yl)-3H-pyrrol-5-yl]ethenyl]isoquinolin-3-amine
CID 142575310
2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone
CID 147372475
1-[5-(1-methylpiperidin-4-yl)furan-3-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
CID 160595075
2-[2-(1-methylpyrazol-4-yl)-1,6-naphthyridin-7-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-4-yl]ethanone
CID 158326417
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 147499444
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone
CID 149088462
1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]ethanone
CID 162118784

Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone?
The IUPAC name of 2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone (CID 159718357) is 2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone.
What is the SMILES notation for 2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone?
The canonical SMILES for 2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone is CC(C)N1CCC(c2nc(C(=O)Cc3cc4cc(-c5cncc(F)c5)ccc4cn3)co2)CC1.
What is the InChIKey of 2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone?
The InChIKey is MZSGCZLAVQYBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-17(2)32-7-5-18(6-8-32)27-31-25(16-34-27)26(33)12-24-11-21-9-19(3-4-20(21)14-30-24)22-10-23(28)15-29-13-22/h3-4,9-11,13-18H,5-8,12H2,1-2H3.
What are the key properties of 2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone?
2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone has a molecular weight of 458.54 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone is sourced from PubChem (CID 159718357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).