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

C21H17F2N7O2 — CID 142422838

IUPAC1-[[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
SMILESCn1cnc2ncn(Cc3nc([C@@]45C6[C@H]4[C@H]5CN6c4cccc(C(F)F)c4)no3)c(=O)c21
InChIInChI=1S/C21H17F2N7O2/c1-28-8-24-18-15(28)19(31)29(9-25-18)7-13-26-20(27-32-13)21-12-6-30(16(21)14(12)21)11-4-2-3-10(5-11)17(22)23/h2-5,8-9,12,14,16-17H,6-7H2,1H3/t12-,14-,16?,21-/m1/s1
InChIKeyJPHYRBIPHLWEEN-LLRDTSMASA-N
MW437.41 g/mol
LogP1.89
Rot. Bonds5

About 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

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 (PubChem CID 142422838) has the molecular formula C21H17F2N7O2 and a molecular weight of 437.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID142422838
Molecular FormulaC21H17F2N7O2
Molecular Weight437.41 g/mol
Exact Mass437.14
IUPAC Name1-[[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
SMILESCn1cnc2ncn(Cc3nc([C@@]45C6[C@H]4[C@H]5CN6c4cccc(C(F)F)c4)no3)c(=O)c21
InChIInChI=1S/C21H17F2N7O2/c1-28-8-24-18-15(28)19(31)29(9-25-18)7-13-26-20(27-32-13)21-12-6-30(16(21)14(12)21)11-4-2-3-10(5-11)17(22)23/h2-5,8-9,12,14,16-17H,6-7H2,1H3/t12-,14-,16?,21-/m1/s1
InChIKeyJPHYRBIPHLWEEN-LLRDTSMASA-N
XLogP1.89
TPSA94.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cnc2ncn(Cc3nc([C@@]45C6[C@H]4[C@H]5CN6c4cccc(C(F)F)c4)no3)c(=O)c21.
What is the InChIKey of 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?
The InChIKey is JPHYRBIPHLWEEN-LLRDTSMASA-N. The full InChI is InChI=1S/C21H17F2N7O2/c1-28-8-24-18-15(28)19(31)29(9-25-18)7-13-26-20(27-32-13)21-12-6-30(16(21)14(12)21)11-4-2-3-10(5-11)17(22)23/h2-5,8-9,12,14,16-17H,6-7H2,1H3/t12-,14-,16?,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 437.41 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142422838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).