2-amino-7-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-4H-[1,3]selenazolo[4,5-b]pyridin-5-one

C13H13N3O3Se — CID 42647681

IUPAC2-amino-7-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-4H-[1,3]selenazolo[4,5-b]pyridin-5-one
SMILESCOc1cc(C2CC(=O)Nc3nc(N)[se]c32)ccc1O
InChIInChI=1S/C13H13N3O3Se/c1-19-9-4-6(2-3-8(9)17)7-5-10(18)15-12-11(7)20-13(14)16-12/h2-4,7,17H,5H2,1H3,(H2,14,16)(H,15,18)
InChIKeyJBDJSJOMJKGPFO-UHFFFAOYSA-N
MW338.23 g/mol
LogP0.91
Rot. Bonds2

About 2-amino-7-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-4H-[1,3]selenazolo[4,5-b]pyridin-5-one

2-amino-7-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-4H-[1,3]selenazolo[4,5-b]pyridin-5-one (PubChem CID 42647681) has the molecular formula C13H13N3O3Se and a molecular weight of 338.23 g/mol. Its IUPAC name is 2-amino-7-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-4H-[1,3]selenazolo[4,5-b]pyridin-5-one.

Molecular Properties

Compound Name2-amino-7-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-4H-[1,3]selenazolo[4,5-b]pyridin-5-one
PubChem CID42647681
Molecular FormulaC13H13N3O3Se
Molecular Weight338.23 g/mol
Exact Mass339.01
IUPAC Name2-amino-7-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-4H-[1,3]selenazolo[4,5-b]pyridin-5-one
SMILESCOc1cc(C2CC(=O)Nc3nc(N)[se]c32)ccc1O
InChIInChI=1S/C13H13N3O3Se/c1-19-9-4-6(2-3-8(9)17)7-5-10(18)15-12-11(7)20-13(14)16-12/h2-4,7,17H,5H2,1H3,(H2,14,16)(H,15,18)
InChIKeyJBDJSJOMJKGPFO-UHFFFAOYSA-N
XLogP0.91
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-4H-[1,3]selenazolo[4,5-b]pyridin-5-one?
The IUPAC name of 2-amino-7-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-4H-[1,3]selenazolo[4,5-b]pyridin-5-one (CID 42647681) is 2-amino-7-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-4H-[1,3]selenazolo[4,5-b]pyridin-5-one.
What is the SMILES notation for 2-amino-7-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-4H-[1,3]selenazolo[4,5-b]pyridin-5-one?
The canonical SMILES for 2-amino-7-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-4H-[1,3]selenazolo[4,5-b]pyridin-5-one is COc1cc(C2CC(=O)Nc3nc(N)[se]c32)ccc1O.
What is the InChIKey of 2-amino-7-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-4H-[1,3]selenazolo[4,5-b]pyridin-5-one?
The InChIKey is JBDJSJOMJKGPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3Se/c1-19-9-4-6(2-3-8(9)17)7-5-10(18)15-12-11(7)20-13(14)16-12/h2-4,7,17H,5H2,1H3,(H2,14,16)(H,15,18).
What are the key properties of 2-amino-7-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-4H-[1,3]selenazolo[4,5-b]pyridin-5-one?
2-amino-7-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-4H-[1,3]selenazolo[4,5-b]pyridin-5-one has a molecular weight of 338.23 g/mol, XLogP of 0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-4H-[1,3]selenazolo[4,5-b]pyridin-5-one is sourced from PubChem (CID 42647681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).