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

C15H25N5O2 — CID 97405580

IUPAC2-ethoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone
SMILESCCOCC(=O)N1CCCn2c(CN3CCCC3)nnc2C1
InChIInChI=1S/C15H25N5O2/c1-2-22-12-15(21)19-8-5-9-20-13(16-17-14(20)11-19)10-18-6-3-4-7-18/h2-12H2,1H3
InChIKeyYYQMODHGBNIBPF-UHFFFAOYSA-N
MW307.40 g/mol
LogP0.64
Rot. Bonds5

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

2-ethoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone (PubChem CID 97405580) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-ethoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone
PubChem CID97405580
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name2-ethoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone
SMILESCCOCC(=O)N1CCCn2c(CN3CCCC3)nnc2C1
InChIInChI=1S/C15H25N5O2/c1-2-22-12-15(21)19-8-5-9-20-13(16-17-14(20)11-19)10-18-6-3-4-7-18/h2-12H2,1H3
InChIKeyYYQMODHGBNIBPF-UHFFFAOYSA-N
XLogP0.64
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone (CID 97405580) is 2-ethoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone is CCOCC(=O)N1CCCn2c(CN3CCCC3)nnc2C1.
What is the InChIKey of 2-ethoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone?
The InChIKey is YYQMODHGBNIBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-2-22-12-15(21)19-8-5-9-20-13(16-17-14(20)11-19)10-18-6-3-4-7-18/h2-12H2,1H3.
What are the key properties of 2-ethoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone?
2-ethoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone has a molecular weight of 307.40 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone is sourced from PubChem (CID 97405580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).