4-fluoro-N-[6-(5-piperidin-4-yloxy-3-pyridinyl)isoquinolin-3-yl]benzamide

C26H23FN4O2 — CID 138586281

IUPAC4-fluoro-N-[6-(5-piperidin-4-yloxy-3-pyridinyl)isoquinolin-3-yl]benzamide
SMILESO=C(Nc1cc2cc(-c3cncc(OC4CCNCC4)c3)ccc2cn1)c1ccc(F)cc1
InChIInChI=1S/C26H23FN4O2/c27-22-5-3-17(4-6-22)26(32)31-25-13-20-11-18(1-2-19(20)15-30-25)21-12-24(16-29-14-21)33-23-7-9-28-10-8-23/h1-6,11-16,23,28H,7-10H2,(H,30,31,32)
InChIKeyRXPAGSQSGMZFHS-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.82
Rot. Bonds5

About 4-fluoro-N-[6-(5-piperidin-4-yloxy-3-pyridinyl)isoquinolin-3-yl]benzamide

4-fluoro-N-[6-(5-piperidin-4-yloxy-3-pyridinyl)isoquinolin-3-yl]benzamide (PubChem CID 138586281) has the molecular formula C26H23FN4O2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 4-fluoro-N-[6-(5-piperidin-4-yloxy-3-pyridinyl)isoquinolin-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[6-(5-piperidin-4-yloxy-3-pyridinyl)isoquinolin-3-yl]benzamide
PubChem CID138586281
Molecular FormulaC26H23FN4O2
Molecular Weight442.49 g/mol
Exact Mass442.18
IUPAC Name4-fluoro-N-[6-(5-piperidin-4-yloxy-3-pyridinyl)isoquinolin-3-yl]benzamide
SMILESO=C(Nc1cc2cc(-c3cncc(OC4CCNCC4)c3)ccc2cn1)c1ccc(F)cc1
InChIInChI=1S/C26H23FN4O2/c27-22-5-3-17(4-6-22)26(32)31-25-13-20-11-18(1-2-19(20)15-30-25)21-12-24(16-29-14-21)33-23-7-9-28-10-8-23/h1-6,11-16,23,28H,7-10H2,(H,30,31,32)
InChIKeyRXPAGSQSGMZFHS-UHFFFAOYSA-N
XLogP4.82
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-(5-piperidin-4-yloxy-3-pyridinyl)isoquinolin-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[6-(5-piperidin-4-yloxy-3-pyridinyl)isoquinolin-3-yl]benzamide (CID 138586281) is 4-fluoro-N-[6-(5-piperidin-4-yloxy-3-pyridinyl)isoquinolin-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[6-(5-piperidin-4-yloxy-3-pyridinyl)isoquinolin-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[6-(5-piperidin-4-yloxy-3-pyridinyl)isoquinolin-3-yl]benzamide is O=C(Nc1cc2cc(-c3cncc(OC4CCNCC4)c3)ccc2cn1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[6-(5-piperidin-4-yloxy-3-pyridinyl)isoquinolin-3-yl]benzamide?
The InChIKey is RXPAGSQSGMZFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O2/c27-22-5-3-17(4-6-22)26(32)31-25-13-20-11-18(1-2-19(20)15-30-25)21-12-24(16-29-14-21)33-23-7-9-28-10-8-23/h1-6,11-16,23,28H,7-10H2,(H,30,31,32).
What are the key properties of 4-fluoro-N-[6-(5-piperidin-4-yloxy-3-pyridinyl)isoquinolin-3-yl]benzamide?
4-fluoro-N-[6-(5-piperidin-4-yloxy-3-pyridinyl)isoquinolin-3-yl]benzamide has a molecular weight of 442.49 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-(5-piperidin-4-yloxy-3-pyridinyl)isoquinolin-3-yl]benzamide is sourced from PubChem (CID 138586281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).