2-ethoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid

C17H26F3N5O5 — CID 171672812

IUPAC2-ethoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1CCCn2c(CN3CCOCC3)nnc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O3.C2HF3O2/c1-2-22-12-15(21)19-4-3-5-20-13(16-17-14(20)11-19)10-18-6-8-23-9-7-18;3-2(4,5)1(6)7/h2-12H2,1H3;(H,6,7)
InChIKeyCLOBUWGENQSLHN-UHFFFAOYSA-N
MW437.42 g/mol
LogP0.51
Rot. Bonds5

About 2-ethoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid

2-ethoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 171672812) has the molecular formula C17H26F3N5O5 and a molecular weight of 437.42 g/mol. Its IUPAC name is 2-ethoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID171672812
Molecular FormulaC17H26F3N5O5
Molecular Weight437.42 g/mol
Exact Mass437.19
IUPAC Name2-ethoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1CCCn2c(CN3CCOCC3)nnc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O3.C2HF3O2/c1-2-22-12-15(21)19-4-3-5-20-13(16-17-14(20)11-19)10-18-6-8-23-9-7-18;3-2(4,5)1(6)7/h2-12H2,1H3;(H,6,7)
InChIKeyCLOBUWGENQSLHN-UHFFFAOYSA-N
XLogP0.51
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-ethoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid (CID 171672812) is 2-ethoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid is CCOCC(=O)N1CCCn2c(CN3CCOCC3)nnc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is CLOBUWGENQSLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O3.C2HF3O2/c1-2-22-12-15(21)19-4-3-5-20-13(16-17-14(20)11-19)10-18-6-8-23-9-7-18;3-2(4,5)1(6)7/h2-12H2,1H3;(H,6,7).
What are the key properties of 2-ethoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid?
2-ethoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 437.42 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[3-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171672812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).