7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione

C22H19FN4O3 — CID 46047663

IUPAC7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2Cc2cccc(F)c2)n(-c2cccc(OC)c2)c1=O
InChIInChI=1S/C22H19FN4O3/c1-3-10-26-21(28)19-20(24-14-25(19)13-15-6-4-7-16(23)11-15)27(22(26)29)17-8-5-9-18(12-17)30-2/h3-9,11-12,14H,1,10,13H2,2H3
InChIKeyZYTRVPHDWDJCBJ-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.73
Rot. Bonds6

About 7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione

7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione (PubChem CID 46047663) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is 7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione
PubChem CID46047663
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2Cc2cccc(F)c2)n(-c2cccc(OC)c2)c1=O
InChIInChI=1S/C22H19FN4O3/c1-3-10-26-21(28)19-20(24-14-25(19)13-15-6-4-7-16(23)11-15)27(22(26)29)17-8-5-9-18(12-17)30-2/h3-9,11-12,14H,1,10,13H2,2H3
InChIKeyZYTRVPHDWDJCBJ-UHFFFAOYSA-N
XLogP2.73
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione?
The IUPAC name of 7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione (CID 46047663) is 7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione is C=CCn1c(=O)c2c(ncn2Cc2cccc(F)c2)n(-c2cccc(OC)c2)c1=O.
What is the InChIKey of 7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione?
The InChIKey is ZYTRVPHDWDJCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-3-10-26-21(28)19-20(24-14-25(19)13-15-6-4-7-16(23)11-15)27(22(26)29)17-8-5-9-18(12-17)30-2/h3-9,11-12,14H,1,10,13H2,2H3.
What are the key properties of 7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione?
7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione has a molecular weight of 406.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 46047663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).