2-(3-fluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]non-6-enyl)-7H-purin-6-one

C23H23FN4O2 — CID 70656837

IUPAC2-(3-fluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]non-6-enyl)-7H-purin-6-one
SMILESCCCn1c(Oc2cccc(F)c2)nc2nc(C34CC5C=C3CC(C5)C4)[nH]c2c1=O
InChIInChI=1S/C23H23FN4O2/c1-2-6-28-20(29)18-19(27-22(28)30-17-5-3-4-16(24)10-17)26-21(25-18)23-11-13-7-14(12-23)9-15(23)8-13/h3-5,8,10,13-14H,2,6-7,9,11-12H2,1H3,(H,25,26)
InChIKeyUZGCCPCIIREIPH-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.46
Rot. Bonds5

About 2-(3-fluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]non-6-enyl)-7H-purin-6-one

2-(3-fluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]non-6-enyl)-7H-purin-6-one (PubChem CID 70656837) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-(3-fluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]non-6-enyl)-7H-purin-6-one.

Molecular Properties

Compound Name2-(3-fluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]non-6-enyl)-7H-purin-6-one
PubChem CID70656837
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name2-(3-fluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]non-6-enyl)-7H-purin-6-one
SMILESCCCn1c(Oc2cccc(F)c2)nc2nc(C34CC5C=C3CC(C5)C4)[nH]c2c1=O
InChIInChI=1S/C23H23FN4O2/c1-2-6-28-20(29)18-19(27-22(28)30-17-5-3-4-16(24)10-17)26-21(25-18)23-11-13-7-14(12-23)9-15(23)8-13/h3-5,8,10,13-14H,2,6-7,9,11-12H2,1H3,(H,25,26)
InChIKeyUZGCCPCIIREIPH-UHFFFAOYSA-N
XLogP4.46
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(3-fluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]non-6-enyl)-7H-purin-6-one?
The IUPAC name of 2-(3-fluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]non-6-enyl)-7H-purin-6-one (CID 70656837) is 2-(3-fluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]non-6-enyl)-7H-purin-6-one.
What is the SMILES notation for 2-(3-fluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]non-6-enyl)-7H-purin-6-one?
The canonical SMILES for 2-(3-fluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]non-6-enyl)-7H-purin-6-one is CCCn1c(Oc2cccc(F)c2)nc2nc(C34CC5C=C3CC(C5)C4)[nH]c2c1=O.
What is the InChIKey of 2-(3-fluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]non-6-enyl)-7H-purin-6-one?
The InChIKey is UZGCCPCIIREIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-2-6-28-20(29)18-19(27-22(28)30-17-5-3-4-16(24)10-17)26-21(25-18)23-11-13-7-14(12-23)9-15(23)8-13/h3-5,8,10,13-14H,2,6-7,9,11-12H2,1H3,(H,25,26).
What are the key properties of 2-(3-fluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]non-6-enyl)-7H-purin-6-one?
2-(3-fluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]non-6-enyl)-7H-purin-6-one has a molecular weight of 406.46 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]non-6-enyl)-7H-purin-6-one is sourced from PubChem (CID 70656837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).