8-(2-fluorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione

C16H15FN4O3 — CID 5300120

IUPAC8-(2-fluorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(Oc2ccccc2F)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H15FN4O3/c1-4-9-21-12-13(19(2)16(23)20(3)14(12)22)18-15(21)24-11-8-6-5-7-10(11)17/h4-8H,1,9H2,2-3H3
InChIKeyBQEYVDDGYNNMTQ-UHFFFAOYSA-N
MW330.32 g/mol
LogP1.55
Rot. Bonds4

About 8-(2-fluorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione

8-(2-fluorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione (PubChem CID 5300120) has the molecular formula C16H15FN4O3 and a molecular weight of 330.32 g/mol. Its IUPAC name is 8-(2-fluorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-fluorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
PubChem CID5300120
Molecular FormulaC16H15FN4O3
Molecular Weight330.32 g/mol
Exact Mass330.11
IUPAC Name8-(2-fluorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(Oc2ccccc2F)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H15FN4O3/c1-4-9-21-12-13(19(2)16(23)20(3)14(12)22)18-15(21)24-11-8-6-5-7-10(11)17/h4-8H,1,9H2,2-3H3
InChIKeyBQEYVDDGYNNMTQ-UHFFFAOYSA-N
XLogP1.55
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-(2-fluorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(2-fluorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 8-(2-fluorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione (CID 5300120) is 8-(2-fluorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 8-(2-fluorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 8-(2-fluorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione is C=CCn1c(Oc2ccccc2F)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-(2-fluorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
The InChIKey is BQEYVDDGYNNMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O3/c1-4-9-21-12-13(19(2)16(23)20(3)14(12)22)18-15(21)24-11-8-6-5-7-10(11)17/h4-8H,1,9H2,2-3H3.
What are the key properties of 8-(2-fluorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
8-(2-fluorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione has a molecular weight of 330.32 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-fluorophenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 5300120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).