4-cyclobutylidene-8-(iodophosphanyloxymethyl)-3-(2-methoxyethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-6-one;ethane

C24H33IN3O4P — CID 142367226

IUPAC4-cyclobutylidene-8-(iodophosphanyloxymethyl)-3-(2-methoxyethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-6-one;ethane
SMILESCC.COCCN1CNn2c(COPI)cc(=O)c(OCc3ccccc3)c2C1=C1CCC1
InChIInChI=1S/C22H27IN3O4P.C2H6/c1-28-11-10-25-15-24-26-18(14-30-31-23)12-19(27)22(21(26)20(25)17-8-5-9-17)29-13-16-6-3-2-4-7-16;1-2/h2-4,6-7,12,24,31H,5,8-11,13-15H2,1H3;1-2H3
InChIKeyRJKGRANONFPTRU-UHFFFAOYSA-N
MW585.42 g/mol
LogP5.27
Rot. Bonds9

About 4-cyclobutylidene-8-(iodophosphanyloxymethyl)-3-(2-methoxyethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-6-one;ethane

4-cyclobutylidene-8-(iodophosphanyloxymethyl)-3-(2-methoxyethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-6-one;ethane (PubChem CID 142367226) has the molecular formula C24H33IN3O4P and a molecular weight of 585.42 g/mol. Its IUPAC name is 4-cyclobutylidene-8-(iodophosphanyloxymethyl)-3-(2-methoxyethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-6-one;ethane.

Molecular Properties

Compound Name4-cyclobutylidene-8-(iodophosphanyloxymethyl)-3-(2-methoxyethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-6-one;ethane
PubChem CID142367226
Molecular FormulaC24H33IN3O4P
Molecular Weight585.42 g/mol
Exact Mass585.13
IUPAC Name4-cyclobutylidene-8-(iodophosphanyloxymethyl)-3-(2-methoxyethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-6-one;ethane
SMILESCC.COCCN1CNn2c(COPI)cc(=O)c(OCc3ccccc3)c2C1=C1CCC1
InChIInChI=1S/C22H27IN3O4P.C2H6/c1-28-11-10-25-15-24-26-18(14-30-31-23)12-19(27)22(21(26)20(25)17-8-5-9-17)29-13-16-6-3-2-4-7-16;1-2/h2-4,6-7,12,24,31H,5,8-11,13-15H2,1H3;1-2H3
InChIKeyRJKGRANONFPTRU-UHFFFAOYSA-N
XLogP5.27
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.42
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxy-3-propan-2-yl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70369375
3-hydroxy-10-(2-methoxyethyl)-7-phenylmethoxy-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-6,9-dione
CID 153312163
N-[[1-benzhydryl-3-(2-methoxyethyl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-8-yl]methyl]acetamide
CID 70368628
3-ethyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 146443928
benzyl 2-[4-(2-methoxyethyl)-3-oxopiperazin-2-yl]acetate
CID 110282921
(2R)-3-(2-methoxyethyl)-2-methyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 170064827
ethane;5-fluoro-1-(4-methoxybutyl)-3-phenylmethoxyindole-2-carboxylic acid
CID 143750240
4-(2-methoxyethyl)-1-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26356168
2-(hydroxymethyl)-6-methyl-1-(2-phenylethyl)-3-phenylmethoxypyridin-4-one
CID 156776484
2-(hydroxymethyl)-6-methyl-1-octyl-3-phenylmethoxypyridin-4-one
CID 156776486
2-methoxyethyl 4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3122674
1-benzyl-6-methyl-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid
CID 66941625

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutylidene-8-(iodophosphanyloxymethyl)-3-(2-methoxyethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-6-one;ethane?
The IUPAC name of 4-cyclobutylidene-8-(iodophosphanyloxymethyl)-3-(2-methoxyethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-6-one;ethane (CID 142367226) is 4-cyclobutylidene-8-(iodophosphanyloxymethyl)-3-(2-methoxyethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-6-one;ethane.
What is the SMILES notation for 4-cyclobutylidene-8-(iodophosphanyloxymethyl)-3-(2-methoxyethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-6-one;ethane?
The canonical SMILES for 4-cyclobutylidene-8-(iodophosphanyloxymethyl)-3-(2-methoxyethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-6-one;ethane is CC.COCCN1CNn2c(COPI)cc(=O)c(OCc3ccccc3)c2C1=C1CCC1.
What is the InChIKey of 4-cyclobutylidene-8-(iodophosphanyloxymethyl)-3-(2-methoxyethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-6-one;ethane?
The InChIKey is RJKGRANONFPTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27IN3O4P.C2H6/c1-28-11-10-25-15-24-26-18(14-30-31-23)12-19(27)22(21(26)20(25)17-8-5-9-17)29-13-16-6-3-2-4-7-16;1-2/h2-4,6-7,12,24,31H,5,8-11,13-15H2,1H3;1-2H3.
What are the key properties of 4-cyclobutylidene-8-(iodophosphanyloxymethyl)-3-(2-methoxyethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-6-one;ethane?
4-cyclobutylidene-8-(iodophosphanyloxymethyl)-3-(2-methoxyethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-6-one;ethane has a molecular weight of 585.42 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutylidene-8-(iodophosphanyloxymethyl)-3-(2-methoxyethyl)-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-6-one;ethane is sourced from PubChem (CID 142367226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).