(E)-3-[2-(azepan-1-yl)-2-oxoethoxy]-4,4,4-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile

C19H24F3N5O2 — CID 6301161

IUPAC(E)-3-[2-(azepan-1-yl)-2-oxoethoxy]-4,4,4-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile
SMILESN#C/C(=C(\OCC(=O)N1CCCCCC1)C(F)(F)F)c1nnc2n1CCCCC2
InChIInChI=1S/C19H24F3N5O2/c20-19(21,22)17(29-13-16(28)26-9-5-1-2-6-10-26)14(12-23)18-25-24-15-8-4-3-7-11-27(15)18/h1-11,13H2/b17-14+
InChIKeyVUYKCZAVTZJENJ-SAPNQHFASA-N
MW411.43 g/mol
LogP3.22
Rot. Bonds4

About (E)-3-[2-(azepan-1-yl)-2-oxoethoxy]-4,4,4-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile

(E)-3-[2-(azepan-1-yl)-2-oxoethoxy]-4,4,4-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile (PubChem CID 6301161) has the molecular formula C19H24F3N5O2 and a molecular weight of 411.43 g/mol. Its IUPAC name is (E)-3-[2-(azepan-1-yl)-2-oxoethoxy]-4,4,4-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-(azepan-1-yl)-2-oxoethoxy]-4,4,4-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile
PubChem CID6301161
Molecular FormulaC19H24F3N5O2
Molecular Weight411.43 g/mol
Exact Mass411.19
IUPAC Name(E)-3-[2-(azepan-1-yl)-2-oxoethoxy]-4,4,4-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile
SMILESN#C/C(=C(\OCC(=O)N1CCCCCC1)C(F)(F)F)c1nnc2n1CCCCC2
InChIInChI=1S/C19H24F3N5O2/c20-19(21,22)17(29-13-16(28)26-9-5-1-2-6-10-26)14(12-23)18-25-24-15-8-4-3-7-11-27(15)18/h1-11,13H2/b17-14+
InChIKeyVUYKCZAVTZJENJ-SAPNQHFASA-N
XLogP3.22
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(azepan-1-yl)-2-oxoethoxy]-4,4,4-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile?
The IUPAC name of (E)-3-[2-(azepan-1-yl)-2-oxoethoxy]-4,4,4-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile (CID 6301161) is (E)-3-[2-(azepan-1-yl)-2-oxoethoxy]-4,4,4-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile.
What is the SMILES notation for (E)-3-[2-(azepan-1-yl)-2-oxoethoxy]-4,4,4-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile?
The canonical SMILES for (E)-3-[2-(azepan-1-yl)-2-oxoethoxy]-4,4,4-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile is N#C/C(=C(\OCC(=O)N1CCCCCC1)C(F)(F)F)c1nnc2n1CCCCC2.
What is the InChIKey of (E)-3-[2-(azepan-1-yl)-2-oxoethoxy]-4,4,4-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile?
The InChIKey is VUYKCZAVTZJENJ-SAPNQHFASA-N. The full InChI is InChI=1S/C19H24F3N5O2/c20-19(21,22)17(29-13-16(28)26-9-5-1-2-6-10-26)14(12-23)18-25-24-15-8-4-3-7-11-27(15)18/h1-11,13H2/b17-14+.
What are the key properties of (E)-3-[2-(azepan-1-yl)-2-oxoethoxy]-4,4,4-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile?
(E)-3-[2-(azepan-1-yl)-2-oxoethoxy]-4,4,4-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile has a molecular weight of 411.43 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(azepan-1-yl)-2-oxoethoxy]-4,4,4-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile is sourced from PubChem (CID 6301161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).