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

C22H19FN6O2 — CID 159766617

IUPAC1-[[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
SMILESCc1cccc(C2=C[C@H]3[C@@H](C2)[C@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)c1F
InChIInChI=1S/C22H19FN6O2/c1-11-4-3-5-13(18(11)23)12-6-14-15(7-12)17(14)20-26-16(31-27-20)8-29-10-25-21-19(22(29)30)28(2)9-24-21/h3-6,9-10,14-15,17H,7-8H2,1-2H3/t14-,15+,17-/m0/s1
InChIKeyIIYRJUSKCJBRHB-UXLLHSPISA-N
MW418.43 g/mol
LogP2.83
Rot. Bonds4

About 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

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 (PubChem CID 159766617) has the molecular formula C22H19FN6O2 and a molecular weight of 418.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID159766617
Molecular FormulaC22H19FN6O2
Molecular Weight418.43 g/mol
Exact Mass418.16
IUPAC Name1-[[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
SMILESCc1cccc(C2=C[C@H]3[C@@H](C2)[C@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)c1F
InChIInChI=1S/C22H19FN6O2/c1-11-4-3-5-13(18(11)23)12-6-14-15(7-12)17(14)20-26-16(31-27-20)8-29-10-25-21-19(22(29)30)28(2)9-24-21/h3-6,9-10,14-15,17H,7-8H2,1-2H3/t14-,15+,17-/m0/s1
InChIKeyIIYRJUSKCJBRHB-UXLLHSPISA-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-[(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 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
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
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
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-(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 142422923
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-[(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
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-[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-[(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
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
1-[[3-[(5S)-3-(3-chloro-2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 142421859

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C2=C[C@H]3[C@@H](C2)[C@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)c1F.
What is the InChIKey of 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?
The InChIKey is IIYRJUSKCJBRHB-UXLLHSPISA-N. The full InChI is InChI=1S/C22H19FN6O2/c1-11-4-3-5-13(18(11)23)12-6-14-15(7-12)17(14)20-26-16(31-27-20)8-29-10-25-21-19(22(29)30)28(2)9-24-21/h3-6,9-10,14-15,17H,7-8H2,1-2H3/t14-,15+,17-/m0/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 159766617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).