4-fluoro-N-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]isoquinolin-3-yl]benzamide

C26H23FN4O — CID 138586398

IUPAC4-fluoro-N-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]isoquinolin-3-yl]benzamide
SMILESO=C(Nc1cc2cc(-c3cncc(CN4CCCC4)c3)ccc2cn1)c1ccc(F)cc1
InChIInChI=1S/C26H23FN4O/c27-24-7-5-19(6-8-24)26(32)30-25-13-22-12-20(3-4-21(22)16-29-25)23-11-18(14-28-15-23)17-31-9-1-2-10-31/h3-8,11-16H,1-2,9-10,17H2,(H,29,30,32)
InChIKeyBEBPJLLGRFTCKI-UHFFFAOYSA-N
MW426.50 g/mol
LogP5.28
Rot. Bonds5

About 4-fluoro-N-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]isoquinolin-3-yl]benzamide

4-fluoro-N-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]isoquinolin-3-yl]benzamide (PubChem CID 138586398) has the molecular formula C26H23FN4O and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-fluoro-N-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]isoquinolin-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]isoquinolin-3-yl]benzamide
PubChem CID138586398
Molecular FormulaC26H23FN4O
Molecular Weight426.50 g/mol
Exact Mass426.19
IUPAC Name4-fluoro-N-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]isoquinolin-3-yl]benzamide
SMILESO=C(Nc1cc2cc(-c3cncc(CN4CCCC4)c3)ccc2cn1)c1ccc(F)cc1
InChIInChI=1S/C26H23FN4O/c27-24-7-5-19(6-8-24)26(32)30-25-13-22-12-20(3-4-21(22)16-29-25)23-11-18(14-28-15-23)17-31-9-1-2-10-31/h3-8,11-16H,1-2,9-10,17H2,(H,29,30,32)
InChIKeyBEBPJLLGRFTCKI-UHFFFAOYSA-N
XLogP5.28
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]isoquinolin-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]isoquinolin-3-yl]benzamide (CID 138586398) is 4-fluoro-N-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]isoquinolin-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]isoquinolin-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]isoquinolin-3-yl]benzamide is O=C(Nc1cc2cc(-c3cncc(CN4CCCC4)c3)ccc2cn1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]isoquinolin-3-yl]benzamide?
The InChIKey is BEBPJLLGRFTCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O/c27-24-7-5-19(6-8-24)26(32)30-25-13-22-12-20(3-4-21(22)16-29-25)23-11-18(14-28-15-23)17-31-9-1-2-10-31/h3-8,11-16H,1-2,9-10,17H2,(H,29,30,32).
What are the key properties of 4-fluoro-N-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]isoquinolin-3-yl]benzamide?
4-fluoro-N-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]isoquinolin-3-yl]benzamide has a molecular weight of 426.50 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]isoquinolin-3-yl]benzamide is sourced from PubChem (CID 138586398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).