1-ethyl-3-(3-fluorophenyl)-7-prop-2-enylpurine-2,6-dione

C16H15FN4O2 — CID 46047023

IUPAC1-ethyl-3-(3-fluorophenyl)-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1cnc2c1c(=O)n(CC)c(=O)n2-c1cccc(F)c1
InChIInChI=1S/C16H15FN4O2/c1-3-8-19-10-18-14-13(19)15(22)20(4-2)16(23)21(14)12-7-5-6-11(17)9-12/h3,5-7,9-10H,1,4,8H2,2H3
InChIKeyCQPCAZSJBLMSEB-UHFFFAOYSA-N
MW314.32 g/mol
LogP1.69
Rot. Bonds4

About 1-ethyl-3-(3-fluorophenyl)-7-prop-2-enylpurine-2,6-dione

1-ethyl-3-(3-fluorophenyl)-7-prop-2-enylpurine-2,6-dione (PubChem CID 46047023) has the molecular formula C16H15FN4O2 and a molecular weight of 314.32 g/mol. Its IUPAC name is 1-ethyl-3-(3-fluorophenyl)-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3-(3-fluorophenyl)-7-prop-2-enylpurine-2,6-dione
PubChem CID46047023
Molecular FormulaC16H15FN4O2
Molecular Weight314.32 g/mol
Exact Mass314.12
IUPAC Name1-ethyl-3-(3-fluorophenyl)-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1cnc2c1c(=O)n(CC)c(=O)n2-c1cccc(F)c1
InChIInChI=1S/C16H15FN4O2/c1-3-8-19-10-18-14-13(19)15(22)20(4-2)16(23)21(14)12-7-5-6-11(17)9-12/h3,5-7,9-10H,1,4,8H2,2H3
InChIKeyCQPCAZSJBLMSEB-UHFFFAOYSA-N
XLogP1.69
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-(3-fluorophenyl)-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

Related Compounds

7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione
CID 46047031
7-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-prop-2-enylpurine-2,6-dione
CID 46061729
1-ethyl-3-(3-fluorophenyl)-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 42862896
7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047663
3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-prop-2-enylpurine-2,6-dione
CID 46060885
3-(2,4-difluorophenyl)-7-ethyl-1-prop-2-enylpurine-2,6-dione
CID 83282655
ethyl 2-[1-ethyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate
CID 46047030
7-ethyl-3-(4-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047459
3-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047398
3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-prop-2-enylpurine-2,6-dione
CID 46061012
1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061356
3-(4-fluorophenyl)-1-propan-2-yl-7-prop-2-enylpurine-2,6-dione
CID 46047221

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-fluorophenyl)-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 1-ethyl-3-(3-fluorophenyl)-7-prop-2-enylpurine-2,6-dione (CID 46047023) is 1-ethyl-3-(3-fluorophenyl)-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 1-ethyl-3-(3-fluorophenyl)-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 1-ethyl-3-(3-fluorophenyl)-7-prop-2-enylpurine-2,6-dione is C=CCn1cnc2c1c(=O)n(CC)c(=O)n2-c1cccc(F)c1.
What is the InChIKey of 1-ethyl-3-(3-fluorophenyl)-7-prop-2-enylpurine-2,6-dione?
The InChIKey is CQPCAZSJBLMSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2/c1-3-8-19-10-18-14-13(19)15(22)20(4-2)16(23)21(14)12-7-5-6-11(17)9-12/h3,5-7,9-10H,1,4,8H2,2H3.
What are the key properties of 1-ethyl-3-(3-fluorophenyl)-7-prop-2-enylpurine-2,6-dione?
1-ethyl-3-(3-fluorophenyl)-7-prop-2-enylpurine-2,6-dione has a molecular weight of 314.32 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-fluorophenyl)-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 46047023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).