1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-(difluoromethyl)-7-methylpurin-6-one

C20H17ClF2N6O3 — CID 139486507

IUPAC1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-(difluoromethyl)-7-methylpurin-6-one
SMILESCn1c(C(F)F)nc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21
InChIInChI=1S/C20H17ClF2N6O3/c1-28-15-18(26-19(28)16(22)23)24-9-29(20(15)30)7-14-25-17(27-32-14)11-6-13(31-8-11)10-2-4-12(21)5-3-10/h2-5,9,11,13,16H,6-8H2,1H3/t11-,13+/m0/s1
InChIKeyRBQQXOROSFEGNT-WCQYABFASA-N
MW462.84 g/mol
LogP3.40
Rot. Bonds5

About 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-(difluoromethyl)-7-methylpurin-6-one

1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-(difluoromethyl)-7-methylpurin-6-one (PubChem CID 139486507) has the molecular formula C20H17ClF2N6O3 and a molecular weight of 462.84 g/mol. Its IUPAC name is 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-(difluoromethyl)-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-(difluoromethyl)-7-methylpurin-6-one
PubChem CID139486507
Molecular FormulaC20H17ClF2N6O3
Molecular Weight462.84 g/mol
Exact Mass462.10
IUPAC Name1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-(difluoromethyl)-7-methylpurin-6-one
SMILESCn1c(C(F)F)nc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21
InChIInChI=1S/C20H17ClF2N6O3/c1-28-15-18(26-19(28)16(22)23)24-9-29(20(15)30)7-14-25-17(27-32-14)11-6-13(31-8-11)10-2-4-12(21)5-3-10/h2-5,9,11,13,16H,6-8H2,1H3/t11-,13+/m0/s1
InChIKeyRBQQXOROSFEGNT-WCQYABFASA-N
XLogP3.40
TPSA100.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.84
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-(difluoromethyl)-7-methylpurin-6-one with MolForge

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Related Compounds

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
2-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 139486512
1-[[3-[(5R)-5-(3-fluoro-4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 153344999
5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-4-oxoimidazo[4,5-c]pyridine-7-carbonitrile
CID 139494952
7-methyl-1-[[3-[(3R,5R)-5-naphthalen-2-yloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
CID 139486450
3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one
CID 139486601
3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-(dimethylamino)-5-methylimidazo[5,1-f][1,2,4]triazin-4-one
CID 139486454
7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-hydroxy-1,3-dimethyl-2H-purin-6-one
CID 139494951
2-[[3-[5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[1,2-a]pyrazine-1,6-dione
CID 139486524
5-(chloromethyl)-3-[(3S,5S)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole
CID 176544804
5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one
CID 157095916
3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8H-quinazoline-4,7-dione
CID 157085114

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-(difluoromethyl)-7-methylpurin-6-one?
The IUPAC name of 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-(difluoromethyl)-7-methylpurin-6-one (CID 139486507) is 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-(difluoromethyl)-7-methylpurin-6-one.
What is the SMILES notation for 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-(difluoromethyl)-7-methylpurin-6-one?
The canonical SMILES for 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-(difluoromethyl)-7-methylpurin-6-one is Cn1c(C(F)F)nc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-(difluoromethyl)-7-methylpurin-6-one?
The InChIKey is RBQQXOROSFEGNT-WCQYABFASA-N. The full InChI is InChI=1S/C20H17ClF2N6O3/c1-28-15-18(26-19(28)16(22)23)24-9-29(20(15)30)7-14-25-17(27-32-14)11-6-13(31-8-11)10-2-4-12(21)5-3-10/h2-5,9,11,13,16H,6-8H2,1H3/t11-,13+/m0/s1.
What are the key properties of 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-(difluoromethyl)-7-methylpurin-6-one?
1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-(difluoromethyl)-7-methylpurin-6-one has a molecular weight of 462.84 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-(difluoromethyl)-7-methylpurin-6-one is sourced from PubChem (CID 139486507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).