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

C22H21ClFN7O2 — CID 142421682

IUPAC1-[[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
SMILESCn1cnc2ncn(Cc3nc(C4C5CN(CC(F)c6ccc(Cl)cc6)CC54)no3)c(=O)c21
InChIInChI=1S/C22H21ClFN7O2/c1-29-10-25-21-19(29)22(32)31(11-26-21)9-17-27-20(28-33-17)18-14-6-30(7-15(14)18)8-16(24)12-2-4-13(23)5-3-12/h2-5,10-11,14-16,18H,6-9H2,1H3
InChIKeyNVQMCWJWKHEVQL-UHFFFAOYSA-N
MW469.91 g/mol
LogP2.57
Rot. Bonds6

About 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

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 (PubChem CID 142421682) has the molecular formula C22H21ClFN7O2 and a molecular weight of 469.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID142421682
Molecular FormulaC22H21ClFN7O2
Molecular Weight469.91 g/mol
Exact Mass469.14
IUPAC Name1-[[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
SMILESCn1cnc2ncn(Cc3nc(C4C5CN(CC(F)c6ccc(Cl)cc6)CC54)no3)c(=O)c21
InChIInChI=1S/C22H21ClFN7O2/c1-29-10-25-21-19(29)22(32)31(11-26-21)9-17-27-20(28-33-17)18-14-6-30(7-15(14)18)8-16(24)12-2-4-13(23)5-3-12/h2-5,10-11,14-16,18H,6-9H2,1H3
InChIKeyNVQMCWJWKHEVQL-UHFFFAOYSA-N
XLogP2.57
TPSA94.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.91
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

AM-0902
CID 73297271
US10711004, Example 24
CID 142422223
US10711004, Example 225
CID 142422473
US10711004, Example 212
CID 142422865
1-(4-chlorobenzyl)-3,7-dimethyl-8-(pyrrolidin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 662349
1H-Purine-2,6-dione, 3,7-dihydro-7-((4-chlorophenyl)methyl)-1-methyl-3-(2-methylpropyl)-
CID 3041754
8-[[Benzyl(methyl)amino]methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 662551
(11R,15S)-4-benzyl-5-[(4-chlorophenyl)methyl]-8-ethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
CID 44459599
3-[[3-[2-(4-Chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pteridin-4-one
CID 127030939
1-[[5-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-3-yl]methyl]-7-methylpurin-6-one
CID 127031917
1-[[3-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 127031918
1-[[5-[2-(4-Chlorophenyl)ethyl]-1,2,4-oxadiazol-3-yl]methyl]-7-methylpurin-6-one
CID 127033366

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cnc2ncn(Cc3nc(C4C5CN(CC(F)c6ccc(Cl)cc6)CC54)no3)c(=O)c21.
What is the InChIKey of 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?
The InChIKey is NVQMCWJWKHEVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN7O2/c1-29-10-25-21-19(29)22(32)31(11-26-21)9-17-27-20(28-33-17)18-14-6-30(7-15(14)18)8-16(24)12-2-4-13(23)5-3-12/h2-5,10-11,14-16,18H,6-9H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 469.91 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142421682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).