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

C19H28N6O4 — CID 122540596

IUPAC2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCOCC(=O)N1CCCN(c2nn3c(C4CCOCC4)ncc3c(=O)n2C)CC1
InChIInChI=1S/C19H28N6O4/c1-22-18(27)15-12-20-17(14-4-10-29-11-5-14)25(15)21-19(22)24-7-3-6-23(8-9-24)16(26)13-28-2/h12,14H,3-11,13H2,1-2H3
InChIKeyGZDLVPFJYJWQSW-UHFFFAOYSA-N
MW404.47 g/mol
LogP0.01
Rot. Bonds4

About 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

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 (PubChem CID 122540596) has the molecular formula C19H28N6O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID122540596
Molecular FormulaC19H28N6O4
Molecular Weight404.47 g/mol
Exact Mass404.22
IUPAC Name2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCOCC(=O)N1CCCN(c2nn3c(C4CCOCC4)ncc3c(=O)n2C)CC1
InChIInChI=1S/C19H28N6O4/c1-22-18(27)15-12-20-17(14-4-10-29-11-5-14)25(15)21-19(22)24-7-3-6-23(8-9-24)16(26)13-28-2/h12,14H,3-11,13H2,1-2H3
InChIKeyGZDLVPFJYJWQSW-UHFFFAOYSA-N
XLogP0.01
TPSA94.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
2-[4-methoxy-1-(methoxymethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 137250815
2-methoxy-1-[4-(oxepan-4-ylamino)piperidin-1-yl]ethanone
CID 65082207
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
1-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyethanone
CID 60712313
2-methoxy-1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]ethanone
CID 138988937
2-methoxy-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone
CID 134801591
6-[4-(2-methoxyacetyl)piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 53010421
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 95218372
1-[4-[6-(3-aminocyclobutyl)-2-cyclopropylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methoxyethanone;dihydrochloride
CID 154901743
2-methoxy-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone
CID 94150662

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)N1CCCN(c2nn3c(C4CCOCC4)ncc3c(=O)n2C)CC1.
What is the InChIKey of 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?
The InChIKey is GZDLVPFJYJWQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O4/c1-22-18(27)15-12-20-17(14-4-10-29-11-5-14)25(15)21-19(22)24-7-3-6-23(8-9-24)16(26)13-28-2/h12,14H,3-11,13H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 404.47 g/mol, XLogP of 0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122540596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).