3-[(Z,2E)-2-ethylidenehex-3-enyl]-2-methyl-7-(oxepan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one

C20H28N4O2 — CID 145155648

IUPAC3-[(Z,2E)-2-ethylidenehex-3-enyl]-2-methyl-7-(oxepan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
SMILESC/C=C(\C=C/CC)Cn1c(C)nn2c(C3CCCOCC3)ncc2c1=O
InChIInChI=1S/C20H28N4O2/c1-4-6-8-16(5-2)14-23-15(3)22-24-18(20(23)25)13-21-19(24)17-9-7-11-26-12-10-17/h5-6,8,13,17H,4,7,9-12,14H2,1-3H3/b8-6-,16-5+
InChIKeyXNJYRNIYEJJQOS-LKJHDKRSSA-N
MW356.47 g/mol
LogP3.40
Rot. Bonds5

About 3-[(Z,2E)-2-ethylidenehex-3-enyl]-2-methyl-7-(oxepan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one

3-[(Z,2E)-2-ethylidenehex-3-enyl]-2-methyl-7-(oxepan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 145155648) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-[(Z,2E)-2-ethylidenehex-3-enyl]-2-methyl-7-(oxepan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[(Z,2E)-2-ethylidenehex-3-enyl]-2-methyl-7-(oxepan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID145155648
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name3-[(Z,2E)-2-ethylidenehex-3-enyl]-2-methyl-7-(oxepan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
SMILESC/C=C(\C=C/CC)Cn1c(C)nn2c(C3CCCOCC3)ncc2c1=O
InChIInChI=1S/C20H28N4O2/c1-4-6-8-16(5-2)14-23-15(3)22-24-18(20(23)25)13-21-19(24)17-9-7-11-26-12-10-17/h5-6,8,13,17H,4,7,9-12,14H2,1-3H3/b8-6-,16-5+
InChIKeyXNJYRNIYEJJQOS-LKJHDKRSSA-N
XLogP3.40
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methoxyphenyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
CID 122637774
3-methyl-2-[2-(4-methylphenyl)ethyl]-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
CID 134252107
3-methyl-7-(oxan-4-yl)-2-(4-propyl-1,4-diazepan-1-yl)imidazo[5,1-f][1,2,4]triazin-4-one
CID 134252102
7-(cyclopentylmethyl)-6-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-one
CID 122652331
2-[4-(ethoxymethyl)cyclohexyl]oxy-3-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
CID 122540557
2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
CID 122540596
11-(3-methylphenyl)-6-(oxan-4-yl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
CID 137002447
2-[(2-methylphenyl)methyl]-7-(oxan-4-yl)-3-pyrrolidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-one
CID 118208263
deuterioethane;2-(1,4-diazepan-1-yl)-3-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one;methane;3-methyl-7-(oxan-4-yl)-2-(4-propanoyl-1,4-diazepan-1-yl)imidazo[5,1-f][1,2,4]triazin-4-one;propanoyl chloride
CID 159577068
7-[(2E,4E)-5-cyclopropyloxy-2-methylhepta-2,4,6-trienyl]-6-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-one
CID 138709808
3-[(3-fluorophenyl)methyl]-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
CID 122637788
2-(1,4-dimethylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136621767

Frequently Asked Questions

What is the IUPAC name of 3-[(Z,2E)-2-ethylidenehex-3-enyl]-2-methyl-7-(oxepan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[(Z,2E)-2-ethylidenehex-3-enyl]-2-methyl-7-(oxepan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one (CID 145155648) is 3-[(Z,2E)-2-ethylidenehex-3-enyl]-2-methyl-7-(oxepan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[(Z,2E)-2-ethylidenehex-3-enyl]-2-methyl-7-(oxepan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[(Z,2E)-2-ethylidenehex-3-enyl]-2-methyl-7-(oxepan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one is C/C=C(\C=C/CC)Cn1c(C)nn2c(C3CCCOCC3)ncc2c1=O.
What is the InChIKey of 3-[(Z,2E)-2-ethylidenehex-3-enyl]-2-methyl-7-(oxepan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is XNJYRNIYEJJQOS-LKJHDKRSSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-4-6-8-16(5-2)14-23-15(3)22-24-18(20(23)25)13-21-19(24)17-9-7-11-26-12-10-17/h5-6,8,13,17H,4,7,9-12,14H2,1-3H3/b8-6-,16-5+.
What are the key properties of 3-[(Z,2E)-2-ethylidenehex-3-enyl]-2-methyl-7-(oxepan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
3-[(Z,2E)-2-ethylidenehex-3-enyl]-2-methyl-7-(oxepan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 356.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z,2E)-2-ethylidenehex-3-enyl]-2-methyl-7-(oxepan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 145155648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).