6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-2-(1H-1,2,4-triazol-5-yl)butyl]-1H-pyridin-2-one

C22H21FN4O — CID 137477917

IUPAC6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-2-(1H-1,2,4-triazol-5-yl)butyl]-1H-pyridin-2-one
SMILESCC(C)C(Cc1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)c1ncn[nH]1
InChIInChI=1S/C22H21FN4O/c1-13(2)17(21-24-12-25-27-21)11-16-8-9-20(26-22(16)28)15-7-6-14-4-3-5-19(23)18(14)10-15/h3-10,12-13,17H,11H2,1-2H3,(H,26,28)(H,24,25,27)
InChIKeyQDVXWBDRPFJAAS-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.43
Rot. Bonds5

About 6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-2-(1H-1,2,4-triazol-5-yl)butyl]-1H-pyridin-2-one

6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-2-(1H-1,2,4-triazol-5-yl)butyl]-1H-pyridin-2-one (PubChem CID 137477917) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is 6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-2-(1H-1,2,4-triazol-5-yl)butyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-2-(1H-1,2,4-triazol-5-yl)butyl]-1H-pyridin-2-one
PubChem CID137477917
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-2-(1H-1,2,4-triazol-5-yl)butyl]-1H-pyridin-2-one
SMILESCC(C)C(Cc1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)c1ncn[nH]1
InChIInChI=1S/C22H21FN4O/c1-13(2)17(21-24-12-25-27-21)11-16-8-9-20(26-22(16)28)15-7-6-14-4-3-5-19(23)18(14)10-15/h3-10,12-13,17H,11H2,1-2H3,(H,26,28)(H,24,25,27)
InChIKeyQDVXWBDRPFJAAS-UHFFFAOYSA-N
XLogP4.43
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-2-(1H-1,2,4-triazol-5-yl)butyl]-1H-pyridin-2-one?
The IUPAC name of 6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-2-(1H-1,2,4-triazol-5-yl)butyl]-1H-pyridin-2-one (CID 137477917) is 6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-2-(1H-1,2,4-triazol-5-yl)butyl]-1H-pyridin-2-one.
What is the SMILES notation for 6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-2-(1H-1,2,4-triazol-5-yl)butyl]-1H-pyridin-2-one?
The canonical SMILES for 6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-2-(1H-1,2,4-triazol-5-yl)butyl]-1H-pyridin-2-one is CC(C)C(Cc1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)c1ncn[nH]1.
What is the InChIKey of 6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-2-(1H-1,2,4-triazol-5-yl)butyl]-1H-pyridin-2-one?
The InChIKey is QDVXWBDRPFJAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c1-13(2)17(21-24-12-25-27-21)11-16-8-9-20(26-22(16)28)15-7-6-14-4-3-5-19(23)18(14)10-15/h3-10,12-13,17H,11H2,1-2H3,(H,26,28)(H,24,25,27).
What are the key properties of 6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-2-(1H-1,2,4-triazol-5-yl)butyl]-1H-pyridin-2-one?
6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-2-(1H-1,2,4-triazol-5-yl)butyl]-1H-pyridin-2-one has a molecular weight of 376.44 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-2-(1H-1,2,4-triazol-5-yl)butyl]-1H-pyridin-2-one is sourced from PubChem (CID 137477917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).