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

C27H28FN5O2 — CID 155490002

IUPACN-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]acetamide
SMILESCC(C)N1CCC(c2nc(CC(=O)Nc3cc4cc(-c5cncc(F)c5)ccc4cn3)co2)CC1
InChIInChI=1S/C27H28FN5O2/c1-17(2)33-7-5-18(6-8-33)27-31-24(16-35-27)12-26(34)32-25-11-21-9-19(3-4-20(21)14-30-25)22-10-23(28)15-29-13-22/h3-4,9-11,13-18H,5-8,12H2,1-2H3,(H,30,32,34)
InChIKeyLMAIAFIFGASBFO-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.19
Rot. Bonds6

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

N-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]acetamide (PubChem CID 155490002) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]acetamide
PubChem CID155490002
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC NameN-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]acetamide
SMILESCC(C)N1CCC(c2nc(CC(=O)Nc3cc4cc(-c5cncc(F)c5)ccc4cn3)co2)CC1
InChIInChI=1S/C27H28FN5O2/c1-17(2)33-7-5-18(6-8-33)27-31-24(16-35-27)12-26(34)32-25-11-21-9-19(3-4-20(21)14-30-25)22-10-23(28)15-29-13-22/h3-4,9-11,13-18H,5-8,12H2,1-2H3,(H,30,32,34)
InChIKeyLMAIAFIFGASBFO-UHFFFAOYSA-N
XLogP5.19
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]acetamide?
The IUPAC name of N-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]acetamide (CID 155490002) is N-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]acetamide.
What is the SMILES notation for N-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]acetamide?
The canonical SMILES for N-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]acetamide is CC(C)N1CCC(c2nc(CC(=O)Nc3cc4cc(-c5cncc(F)c5)ccc4cn3)co2)CC1.
What is the InChIKey of N-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]acetamide?
The InChIKey is LMAIAFIFGASBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-17(2)33-7-5-18(6-8-33)27-31-24(16-35-27)12-26(34)32-25-11-21-9-19(3-4-20(21)14-30-25)22-10-23(28)15-29-13-22/h3-4,9-11,13-18H,5-8,12H2,1-2H3,(H,30,32,34).
What are the key properties of N-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]acetamide?
N-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]acetamide has a molecular weight of 473.55 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]acetamide is sourced from PubChem (CID 155490002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).