2-(4-oxo-5,6,7,8-tetrahydro-[1,2,4]triazino[6,1-a]isoindol-3-yl)-N-propan-2-ylacetamide

C15H20N4O2 — CID 53014223

IUPAC2-(4-oxo-5,6,7,8-tetrahydro-[1,2,4]triazino[6,1-a]isoindol-3-yl)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1cnn2cc3c(c2c1=O)CCCC3
InChIInChI=1S/C15H20N4O2/c1-10(2)17-13(20)8-18-9-16-19-7-11-5-3-4-6-12(11)14(19)15(18)21/h7,9-10H,3-6,8H2,1-2H3,(H,17,20)
InChIKeyXSMDFWPUAYGDCX-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.90
Rot. Bonds3

About 2-(4-oxo-5,6,7,8-tetrahydro-[1,2,4]triazino[6,1-a]isoindol-3-yl)-N-propan-2-ylacetamide

2-(4-oxo-5,6,7,8-tetrahydro-[1,2,4]triazino[6,1-a]isoindol-3-yl)-N-propan-2-ylacetamide (PubChem CID 53014223) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(4-oxo-5,6,7,8-tetrahydro-[1,2,4]triazino[6,1-a]isoindol-3-yl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(4-oxo-5,6,7,8-tetrahydro-[1,2,4]triazino[6,1-a]isoindol-3-yl)-N-propan-2-ylacetamide
PubChem CID53014223
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name2-(4-oxo-5,6,7,8-tetrahydro-[1,2,4]triazino[6,1-a]isoindol-3-yl)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1cnn2cc3c(c2c1=O)CCCC3
InChIInChI=1S/C15H20N4O2/c1-10(2)17-13(20)8-18-9-16-19-7-11-5-3-4-6-12(11)14(19)15(18)21/h7,9-10H,3-6,8H2,1-2H3,(H,17,20)
InChIKeyXSMDFWPUAYGDCX-UHFFFAOYSA-N
XLogP0.90
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-5,6,7,8-tetrahydro-[1,2,4]triazino[6,1-a]isoindol-3-yl)-N-propan-2-ylacetamide?
The IUPAC name of 2-(4-oxo-5,6,7,8-tetrahydro-[1,2,4]triazino[6,1-a]isoindol-3-yl)-N-propan-2-ylacetamide (CID 53014223) is 2-(4-oxo-5,6,7,8-tetrahydro-[1,2,4]triazino[6,1-a]isoindol-3-yl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(4-oxo-5,6,7,8-tetrahydro-[1,2,4]triazino[6,1-a]isoindol-3-yl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(4-oxo-5,6,7,8-tetrahydro-[1,2,4]triazino[6,1-a]isoindol-3-yl)-N-propan-2-ylacetamide is CC(C)NC(=O)Cn1cnn2cc3c(c2c1=O)CCCC3.
What is the InChIKey of 2-(4-oxo-5,6,7,8-tetrahydro-[1,2,4]triazino[6,1-a]isoindol-3-yl)-N-propan-2-ylacetamide?
The InChIKey is XSMDFWPUAYGDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-10(2)17-13(20)8-18-9-16-19-7-11-5-3-4-6-12(11)14(19)15(18)21/h7,9-10H,3-6,8H2,1-2H3,(H,17,20).
What are the key properties of 2-(4-oxo-5,6,7,8-tetrahydro-[1,2,4]triazino[6,1-a]isoindol-3-yl)-N-propan-2-ylacetamide?
2-(4-oxo-5,6,7,8-tetrahydro-[1,2,4]triazino[6,1-a]isoindol-3-yl)-N-propan-2-ylacetamide has a molecular weight of 288.35 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-5,6,7,8-tetrahydro-[1,2,4]triazino[6,1-a]isoindol-3-yl)-N-propan-2-ylacetamide is sourced from PubChem (CID 53014223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).