1-[[3-[(1R,5R,6R)-3-(4-chlorophenyl)-1-tricyclo[3.1.0.02,6]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

C21H15ClN6O2 — CID 154985032

IUPAC1-[[3-[(1R,5R,6R)-3-(4-chlorophenyl)-1-tricyclo[3.1.0.02,6]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@]45C6=C(c7ccc(Cl)cc7)C[C@@H]4[C@H]65)no3)c(=O)c21
InChIInChI=1S/C21H15ClN6O2/c1-27-8-23-18-17(27)19(29)28(9-24-18)7-14-25-20(26-30-14)21-13-6-12(15(21)16(13)21)10-2-4-11(22)5-3-10/h2-5,8-9,13,16H,6-7H2,1H3/t13-,16-,21+/m1/s1
InChIKeyFHTMZUIAKPJVNU-FQWGINHLSA-N
MW418.84 g/mol
LogP2.57
Rot. Bonds4

About 1-[[3-[(1R,5R,6R)-3-(4-chlorophenyl)-1-tricyclo[3.1.0.02,6]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

1-[[3-[(1R,5R,6R)-3-(4-chlorophenyl)-1-tricyclo[3.1.0.02,6]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 154985032) has the molecular formula C21H15ClN6O2 and a molecular weight of 418.84 g/mol. Its IUPAC name is 1-[[3-[(1R,5R,6R)-3-(4-chlorophenyl)-1-tricyclo[3.1.0.02,6]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[(1R,5R,6R)-3-(4-chlorophenyl)-1-tricyclo[3.1.0.02,6]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID154985032
Molecular FormulaC21H15ClN6O2
Molecular Weight418.84 g/mol
Exact Mass418.09
IUPAC Name1-[[3-[(1R,5R,6R)-3-(4-chlorophenyl)-1-tricyclo[3.1.0.02,6]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@]45C6=C(c7ccc(Cl)cc7)C[C@@H]4[C@H]65)no3)c(=O)c21
InChIInChI=1S/C21H15ClN6O2/c1-27-8-23-18-17(27)19(29)28(9-24-18)7-14-25-20(26-30-14)21-13-6-12(15(21)16(13)21)10-2-4-11(22)5-3-10/h2-5,8-9,13,16H,6-7H2,1H3/t13-,16-,21+/m1/s1
InChIKeyFHTMZUIAKPJVNU-FQWGINHLSA-N
XLogP2.57
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[[3-[(1R,5R,6R)-3-(4-chlorophenyl)-1-tricyclo[3.1.0.02,6]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-(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-(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 142422923
1-[[3-[3-[2-(4-chlorophenyl)-2-fluoroethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 142421682
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
1-[[3-[(1S,5R)-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 142422117
3-[3-(4-chlorophenyl)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540749
1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-deuterio-7-methylpurin-6-one
CID 139486536
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
1-[[3-[(5S)-3-(6-chloro-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 142422794
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-[2-(2-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 126752194
1-[[3-[(1R,5R,6S)-3-[3-(difluoromethyl)phenyl]-3-azatricyclo[3.1.0.02,6]hexan-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 142422838

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(1R,5R,6R)-3-(4-chlorophenyl)-1-tricyclo[3.1.0.02,6]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The IUPAC name of 1-[[3-[(1R,5R,6R)-3-(4-chlorophenyl)-1-tricyclo[3.1.0.02,6]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 154985032) is 1-[[3-[(1R,5R,6R)-3-(4-chlorophenyl)-1-tricyclo[3.1.0.02,6]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-(4-chlorophenyl)-1-tricyclo[3.1.0.02,6]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The canonical SMILES for 1-[[3-[(1R,5R,6R)-3-(4-chlorophenyl)-1-tricyclo[3.1.0.02,6]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1cnc2ncn(Cc3nc([C@]45C6=C(c7ccc(Cl)cc7)C[C@@H]4[C@H]65)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[(1R,5R,6R)-3-(4-chlorophenyl)-1-tricyclo[3.1.0.02,6]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is FHTMZUIAKPJVNU-FQWGINHLSA-N. The full InChI is InChI=1S/C21H15ClN6O2/c1-27-8-23-18-17(27)19(29)28(9-24-18)7-14-25-20(26-30-14)21-13-6-12(15(21)16(13)21)10-2-4-11(22)5-3-10/h2-5,8-9,13,16H,6-7H2,1H3/t13-,16-,21+/m1/s1.
What are the key properties of 1-[[3-[(1R,5R,6R)-3-(4-chlorophenyl)-1-tricyclo[3.1.0.02,6]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[(1R,5R,6R)-3-(4-chlorophenyl)-1-tricyclo[3.1.0.02,6]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 418.84 g/mol, XLogP of 2.57, 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-(4-chlorophenyl)-1-tricyclo[3.1.0.02,6]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 154985032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).