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

C41H67ClN12O6 — CID 159577068

IUPACdeuterioethane;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
SMILESC.CCC(=O)Cl.CCC(=O)N1CCCN(c2nn3c(C4CCOCC4)ncc3c(=O)n2C)CC1.Cn1c(N2CCCNCC2)nn2c(C3CCOCC3)ncc2c1=O.[2H]CC
InChIInChI=1S/C19H28N6O3.C16H24N6O2.C3H5ClO.C2H6.CH4/c1-3-16(26)23-7-4-8-24(10-9-23)19-21-25-15(18(27)22(19)2)13-20-17(25)14-5-11-28-12-6-14;1-20-15(23)13-11-18-14(12-3-9-24-10-4-12)22(13)19-16(20)21-7-2-5-17-6-8-21;1-2-3(4)5;1-2;/h13-14H,3-12H2,1-2H3;11-12,17H,2-10H2,1H3;2H2,1H3;1-2H3;1H4/i;;;1D;
InChIKeyMINSOXCUBRWBFF-JLMMQWLNSA-N
MW860.52 g/mol
LogP3.72
Rot. Bonds6

About 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

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 (PubChem CID 159577068) has the molecular formula C41H67ClN12O6 and a molecular weight of 860.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedeuterioethane;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
PubChem CID159577068
Molecular FormulaC41H67ClN12O6
Molecular Weight860.52 g/mol
Exact Mass859.51
IUPAC Namedeuterioethane;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
SMILESC.CCC(=O)Cl.CCC(=O)N1CCCN(c2nn3c(C4CCOCC4)ncc3c(=O)n2C)CC1.Cn1c(N2CCCNCC2)nn2c(C3CCOCC3)ncc2c1=O.[2H]CC
InChIInChI=1S/C19H28N6O3.C16H24N6O2.C3H5ClO.C2H6.CH4/c1-3-16(26)23-7-4-8-24(10-9-23)19-21-25-15(18(27)22(19)2)13-20-17(25)14-5-11-28-12-6-14;1-20-15(23)13-11-18-14(12-3-9-24-10-4-12)22(13)19-16(20)21-7-2-5-17-6-8-21;1-2-3(4)5;1-2;/h13-14H,3-12H2,1-2H3;11-12,17H,2-10H2,1H3;2H2,1H3;1-2H3;1H4/i;;;1D;
InChIKeyMINSOXCUBRWBFF-JLMMQWLNSA-N
XLogP3.72
TPSA178.73 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
2-[(2-methylphenyl)methyl]-7-(oxan-4-yl)-3-pyrrolidin-3-ylimidazo[5,1-f][1,2,4]triazin-4-one
CID 118208263
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
2-(1,4-dimethylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136621767
3-piperidin-4-yl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 62212540
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
1-[4-(3-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 63131526
1,3-dimethyl-2,4-dioxo-6-(4-propanoyl-1,4-diazepan-1-yl)pyrimidine-5-carbonitrile
CID 56797238
1-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 178104609
[4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 138386426
2-[4-[(4-fluorophenyl)methyl]-2-methoxycycloheptyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 137250831

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CCC(=O)Cl.CCC(=O)N1CCCN(c2nn3c(C4CCOCC4)ncc3c(=O)n2C)CC1.Cn1c(N2CCCNCC2)nn2c(C3CCOCC3)ncc2c1=O.[2H]CC.
What is the InChIKey of 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?
The InChIKey is MINSOXCUBRWBFF-JLMMQWLNSA-N. The full InChI is InChI=1S/C19H28N6O3.C16H24N6O2.C3H5ClO.C2H6.CH4/c1-3-16(26)23-7-4-8-24(10-9-23)19-21-25-15(18(27)22(19)2)13-20-17(25)14-5-11-28-12-6-14;1-20-15(23)13-11-18-14(12-3-9-24-10-4-12)22(13)19-16(20)21-7-2-5-17-6-8-21;1-2-3(4)5;1-2;/h13-14H,3-12H2,1-2H3;11-12,17H,2-10H2,1H3;2H2,1H3;1-2H3;1H4/i;;;1D;.
What are the key properties of 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?
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 has a molecular weight of 860.52 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159577068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).