(2-fluorophenyl)methyl 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate

C24H23FN4O5 — CID 3451694

IUPAC(2-fluorophenyl)methyl 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)OCc1ccccc1F)c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H23FN4O5/c1-33-12-11-27-16-26-22-21(27)23(31)29(24(32)28(22)13-17-7-3-2-4-8-17)14-20(30)34-15-18-9-5-6-10-19(18)25/h2-10,16H,11-15H2,1H3
InChIKeyXTQYDNCZVDWXNL-UHFFFAOYSA-N
MW466.47 g/mol
LogP1.94
Rot. Bonds9

About (2-fluorophenyl)methyl 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate

(2-fluorophenyl)methyl 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate (PubChem CID 3451694) has the molecular formula C24H23FN4O5 and a molecular weight of 466.47 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate
PubChem CID3451694
Molecular FormulaC24H23FN4O5
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Name(2-fluorophenyl)methyl 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)OCc1ccccc1F)c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H23FN4O5/c1-33-12-11-27-16-26-22-21(27)23(31)29(24(32)28(22)13-17-7-3-2-4-8-17)14-20(30)34-15-18-9-5-6-10-19(18)25/h2-10,16H,11-15H2,1H3
InChIKeyXTQYDNCZVDWXNL-UHFFFAOYSA-N
XLogP1.94
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate?
The IUPAC name of (2-fluorophenyl)methyl 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate (CID 3451694) is (2-fluorophenyl)methyl 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate.
What is the SMILES notation for (2-fluorophenyl)methyl 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate?
The canonical SMILES for (2-fluorophenyl)methyl 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate is COCCn1cnc2c1c(=O)n(CC(=O)OCc1ccccc1F)c(=O)n2Cc1ccccc1.
What is the InChIKey of (2-fluorophenyl)methyl 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate?
The InChIKey is XTQYDNCZVDWXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O5/c1-33-12-11-27-16-26-22-21(27)23(31)29(24(32)28(22)13-17-7-3-2-4-8-17)14-20(30)34-15-18-9-5-6-10-19(18)25/h2-10,16H,11-15H2,1H3.
What are the key properties of (2-fluorophenyl)methyl 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate?
(2-fluorophenyl)methyl 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate has a molecular weight of 466.47 g/mol, XLogP of 1.94, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate is sourced from PubChem (CID 3451694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).