2-(3,4-difluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-6-one

C23H24F2N4O2 — CID 70655938

IUPAC2-(3,4-difluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-6-one
SMILESCCCn1c(Oc2ccc(F)c(F)c2)nc2nc(C34CC5CC(CC3C5)C4)[nH]c2c1=O
InChIInChI=1S/C23H24F2N4O2/c1-2-5-29-20(30)18-19(28-22(29)31-15-3-4-16(24)17(25)9-15)27-21(26-18)23-10-12-6-13(11-23)8-14(23)7-12/h3-4,9,12-14H,2,5-8,10-11H2,1H3,(H,26,27)
InChIKeySDFVDEHFTDDXSR-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.68
Rot. Bonds5

About 2-(3,4-difluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-6-one

2-(3,4-difluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-6-one (PubChem CID 70655938) has the molecular formula C23H24F2N4O2 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-(3,4-difluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-6-one.

Molecular Properties

Compound Name2-(3,4-difluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-6-one
PubChem CID70655938
Molecular FormulaC23H24F2N4O2
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name2-(3,4-difluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-6-one
SMILESCCCn1c(Oc2ccc(F)c(F)c2)nc2nc(C34CC5CC(CC3C5)C4)[nH]c2c1=O
InChIInChI=1S/C23H24F2N4O2/c1-2-5-29-20(30)18-19(28-22(29)31-15-3-4-16(24)17(25)9-15)27-21(26-18)23-10-12-6-13(11-23)8-14(23)7-12/h3-4,9,12-14H,2,5-8,10-11H2,1H3,(H,26,27)
InChIKeySDFVDEHFTDDXSR-UHFFFAOYSA-N
XLogP4.68
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-6-one?
The IUPAC name of 2-(3,4-difluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-6-one (CID 70655938) is 2-(3,4-difluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-6-one.
What is the SMILES notation for 2-(3,4-difluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-6-one?
The canonical SMILES for 2-(3,4-difluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-6-one is CCCn1c(Oc2ccc(F)c(F)c2)nc2nc(C34CC5CC(CC3C5)C4)[nH]c2c1=O.
What is the InChIKey of 2-(3,4-difluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-6-one?
The InChIKey is SDFVDEHFTDDXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O2/c1-2-5-29-20(30)18-19(28-22(29)31-15-3-4-16(24)17(25)9-15)27-21(26-18)23-10-12-6-13(11-23)8-14(23)7-12/h3-4,9,12-14H,2,5-8,10-11H2,1H3,(H,26,27).
What are the key properties of 2-(3,4-difluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-6-one?
2-(3,4-difluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-6-one has a molecular weight of 426.47 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-6-one is sourced from PubChem (CID 70655938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).