5-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one

C19H18FN5O — CID 53316847

IUPAC5-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one
SMILESCCCN1Cc2cc(-c3nnn(-c4cccnc4[18F])c3C)ccc2C1=O
InChIInChI=1S/C19H18FN5O/c1-3-9-24-11-14-10-13(6-7-15(14)19(24)26)17-12(2)25(23-22-17)16-5-4-8-21-18(16)20/h4-8,10H,3,9,11H2,1-2H3/i20-1
InChIKeyNYDVTBHNZHBCKX-LRFGSCOBSA-N
MW350.39 g/mol
LogP3.14
Rot. Bonds4

About 5-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one

5-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one (PubChem CID 53316847) has the molecular formula C19H18FN5O and a molecular weight of 350.39 g/mol. Its IUPAC name is 5-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one
PubChem CID53316847
Molecular FormulaC19H18FN5O
Molecular Weight350.39 g/mol
Exact Mass350.15
IUPAC Name5-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one
SMILESCCCN1Cc2cc(-c3nnn(-c4cccnc4[18F])c3C)ccc2C1=O
InChIInChI=1S/C19H18FN5O/c1-3-9-24-11-14-10-13(6-7-15(14)19(24)26)17-12(2)25(23-22-17)16-5-4-8-21-18(16)20/h4-8,10H,3,9,11H2,1-2H3/i20-1
InChIKeyNYDVTBHNZHBCKX-LRFGSCOBSA-N
XLogP3.14
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one?
The IUPAC name of 5-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one (CID 53316847) is 5-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one?
The canonical SMILES for 5-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one is CCCN1Cc2cc(-c3nnn(-c4cccnc4[18F])c3C)ccc2C1=O.
What is the InChIKey of 5-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one?
The InChIKey is NYDVTBHNZHBCKX-LRFGSCOBSA-N. The full InChI is InChI=1S/C19H18FN5O/c1-3-9-24-11-14-10-13(6-7-15(14)19(24)26)17-12(2)25(23-22-17)16-5-4-8-21-18(16)20/h4-8,10H,3,9,11H2,1-2H3/i20-1.
What are the key properties of 5-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one?
5-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one has a molecular weight of 350.39 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-2-propyl-3H-isoindol-1-one is sourced from PubChem (CID 53316847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).