1-[[3-[3-(3-fluoro-4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

C22H19FN6O2 — CID 157266959

IUPAC1-[[3-[3-(3-fluoro-4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCc1ccc(C2=CC3C(C2)C3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)cc1F
InChIInChI=1S/C22H19FN6O2/c1-11-3-4-12(7-16(11)23)13-5-14-15(6-13)18(14)20-26-17(31-27-20)8-29-10-25-21-19(22(29)30)28(2)9-24-21/h3-5,7,9-10,14-15,18H,6,8H2,1-2H3
InChIKeyGQLSXTPHYCWXBY-UHFFFAOYSA-N
MW418.43 g/mol
LogP2.83
Rot. Bonds4

About 1-[[3-[3-(3-fluoro-4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

1-[[3-[3-(3-fluoro-4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 157266959) has the molecular formula C22H19FN6O2 and a molecular weight of 418.43 g/mol. Its IUPAC name is 1-[[3-[3-(3-fluoro-4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[3-(3-fluoro-4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID157266959
Molecular FormulaC22H19FN6O2
Molecular Weight418.43 g/mol
Exact Mass418.16
IUPAC Name1-[[3-[3-(3-fluoro-4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCc1ccc(C2=CC3C(C2)C3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)cc1F
InChIInChI=1S/C22H19FN6O2/c1-11-3-4-12(7-16(11)23)13-5-14-15(6-13)18(14)20-26-17(31-27-20)8-29-10-25-21-19(22(29)30)28(2)9-24-21/h3-5,7,9-10,14-15,18H,6,8H2,1-2H3
InChIKeyGQLSXTPHYCWXBY-UHFFFAOYSA-N
XLogP2.83
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[[3-[3-(3-fluoro-4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one with MolForge

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Related Compounds

1-[[3-[3-(3-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 142422782
2-fluoro-4-[6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-bicyclo[3.1.0]hex-2-enyl]benzonitrile
CID 142422664
1-[[3-[(1R,5R,6R)-3-(2-fluoro-3-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 159766617
ethane;1-[[3-[(1R,5R,6S)-3-[3-[(Z)-1-ethenoxyprop-1-enyl]phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 142422433
1-[[3-[(5R)-5-(3-fluoro-4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 153344999
1-[[3-[3-(5-chloro-2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 142421867
1-[[3-[(1R,5S)-3-(2-fluoro-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 153307020
7-methyl-1-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
CID 158586253
7-methyl-1-[[3-[(1R,5S,6R)-3-(5-methyl-2-pyridinyl)-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
CID 159644829
1-[[3-[(1S,5R)-3-(3-fluoro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 142422939
1-[[3-[(1S,5R)-3-(5-chloro-2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 142422358
1-[[3-[(5S)-3-(5-fluoro-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 142422465

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-(3-fluoro-4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The IUPAC name of 1-[[3-[3-(3-fluoro-4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 157266959) is 1-[[3-[3-(3-fluoro-4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.
What is the SMILES notation for 1-[[3-[3-(3-fluoro-4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The canonical SMILES for 1-[[3-[3-(3-fluoro-4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cc1ccc(C2=CC3C(C2)C3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)cc1F.
What is the InChIKey of 1-[[3-[3-(3-fluoro-4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is GQLSXTPHYCWXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O2/c1-11-3-4-12(7-16(11)23)13-5-14-15(6-13)18(14)20-26-17(31-27-20)8-29-10-25-21-19(22(29)30)28(2)9-24-21/h3-5,7,9-10,14-15,18H,6,8H2,1-2H3.
What are the key properties of 1-[[3-[3-(3-fluoro-4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[3-(3-fluoro-4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 418.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-(3-fluoro-4-methylphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 157266959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).