3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-prop-2-enylpurine-2,6-dione

C19H15FN4O3 — CID 46061012

IUPAC3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1cnc2c1c(=O)n(Cc1ccco1)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C19H15FN4O3/c1-2-9-22-12-21-17-16(22)18(25)23(11-15-4-3-10-27-15)19(26)24(17)14-7-5-13(20)6-8-14/h2-8,10,12H,1,9,11H2
InChIKeyOEXLWCYFIZIDRZ-UHFFFAOYSA-N
MW366.35 g/mol
LogP2.32
Rot. Bonds5

About 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-prop-2-enylpurine-2,6-dione

3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-prop-2-enylpurine-2,6-dione (PubChem CID 46061012) has the molecular formula C19H15FN4O3 and a molecular weight of 366.35 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-prop-2-enylpurine-2,6-dione
PubChem CID46061012
Molecular FormulaC19H15FN4O3
Molecular Weight366.35 g/mol
Exact Mass366.11
IUPAC Name3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1cnc2c1c(=O)n(Cc1ccco1)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C19H15FN4O3/c1-2-9-22-12-21-17-16(22)18(25)23(11-15-4-3-10-27-15)19(26)24(17)14-7-5-13(20)6-8-14/h2-8,10,12H,1,9,11H2
InChIKeyOEXLWCYFIZIDRZ-UHFFFAOYSA-N
XLogP2.32
TPSA74.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione
CID 46061787
3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46163620
3-(4-fluorophenyl)-1-propan-2-yl-7-prop-2-enylpurine-2,6-dione
CID 46047221
7-[(2-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060706
1-ethyl-3-(3-fluorophenyl)-7-prop-2-enylpurine-2,6-dione
CID 46047023
2-[[1-(furan-2-ylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]methyl]benzonitrile
CID 46061944
1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione
CID 46061023
3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-prop-2-enylpurine-2,6-dione
CID 46060885
methyl 4-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate
CID 46047182
methyl 3-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate
CID 46158868
7-ethyl-3-(4-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047459
3-(4-methylphenyl)-7-[(2-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047463

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-prop-2-enylpurine-2,6-dione (CID 46061012) is 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-prop-2-enylpurine-2,6-dione is C=CCn1cnc2c1c(=O)n(Cc1ccco1)c(=O)n2-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-prop-2-enylpurine-2,6-dione?
The InChIKey is OEXLWCYFIZIDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O3/c1-2-9-22-12-21-17-16(22)18(25)23(11-15-4-3-10-27-15)19(26)24(17)14-7-5-13(20)6-8-14/h2-8,10,12H,1,9,11H2.
What are the key properties of 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-prop-2-enylpurine-2,6-dione?
3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-prop-2-enylpurine-2,6-dione has a molecular weight of 366.35 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 46061012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).