1-[[8-(2-methoxyacetyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one

C14H21N5O3 — CID 97405585

IUPAC1-[[8-(2-methoxyacetyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one
SMILESCOCC(=O)N1CCCn2c(CN3CCCC3=O)nnc2C1
InChIInChI=1S/C14H21N5O3/c1-22-10-14(21)18-6-3-7-19-11(15-16-12(19)9-18)8-17-5-2-4-13(17)20/h2-10H2,1H3
InChIKeyBLQGIFACHKNERU-UHFFFAOYSA-N
MW307.35 g/mol
LogP-0.22
Rot. Bonds4

About 1-[[8-(2-methoxyacetyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one

1-[[8-(2-methoxyacetyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one (PubChem CID 97405585) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-[[8-(2-methoxyacetyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[8-(2-methoxyacetyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one
PubChem CID97405585
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name1-[[8-(2-methoxyacetyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one
SMILESCOCC(=O)N1CCCn2c(CN3CCCC3=O)nnc2C1
InChIInChI=1S/C14H21N5O3/c1-22-10-14(21)18-6-3-7-19-11(15-16-12(19)9-18)8-17-5-2-4-13(17)20/h2-10H2,1H3
InChIKeyBLQGIFACHKNERU-UHFFFAOYSA-N
XLogP-0.22
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[8-(2-methoxyacetyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[8-(2-methoxyacetyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one (CID 97405585) is 1-[[8-(2-methoxyacetyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[8-(2-methoxyacetyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[8-(2-methoxyacetyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one is COCC(=O)N1CCCn2c(CN3CCCC3=O)nnc2C1.
What is the InChIKey of 1-[[8-(2-methoxyacetyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is BLQGIFACHKNERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-22-10-14(21)18-6-3-7-19-11(15-16-12(19)9-18)8-17-5-2-4-13(17)20/h2-10H2,1H3.
What are the key properties of 1-[[8-(2-methoxyacetyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one?
1-[[8-(2-methoxyacetyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 307.35 g/mol, XLogP of -0.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-(2-methoxyacetyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 97405585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).