1-[[3-[(1S,5R)-3-(3-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

C20H17ClFN7O2 — CID 142422094

IUPAC1-[[3-[(1S,5R)-3-(3-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6ccc(F)c(Cl)c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C20H17ClFN7O2/c1-27-8-23-19-17(27)20(30)29(9-24-19)7-15-25-18(26-31-15)16-11-5-28(6-12(11)16)10-2-3-14(22)13(21)4-10/h2-4,8-9,11-12,16H,5-7H2,1H3/t11-,12+,16?
InChIKeyVKKOCICLFSXEBL-HBBFGDNQSA-N
MW441.85 g/mol
LogP2.20
Rot. Bonds4

About 1-[[3-[(1S,5R)-3-(3-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

1-[[3-[(1S,5R)-3-(3-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 142422094) has the molecular formula C20H17ClFN7O2 and a molecular weight of 441.85 g/mol. Its IUPAC name is 1-[[3-[(1S,5R)-3-(3-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[(1S,5R)-3-(3-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID142422094
Molecular FormulaC20H17ClFN7O2
Molecular Weight441.85 g/mol
Exact Mass441.11
IUPAC Name1-[[3-[(1S,5R)-3-(3-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6ccc(F)c(Cl)c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C20H17ClFN7O2/c1-27-8-23-19-17(27)20(30)29(9-24-19)7-15-25-18(26-31-15)16-11-5-28(6-12(11)16)10-2-3-14(22)13(21)4-10/h2-4,8-9,11-12,16H,5-7H2,1H3/t11-,12+,16?
InChIKeyVKKOCICLFSXEBL-HBBFGDNQSA-N
XLogP2.20
TPSA94.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[[3-[(1S,5R)-3-(3-chloro-4-fluorophenyl)-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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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(1S,5R)-3-(3-chloro-4-fluorophenyl)-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-[(1S,5R)-3-(3-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 142422094) is 1-[[3-[(1S,5R)-3-(3-chloro-4-fluorophenyl)-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-[(1S,5R)-3-(3-chloro-4-fluorophenyl)-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-[(1S,5R)-3-(3-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6ccc(F)c(Cl)c6)C[C@@H]45)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[(1S,5R)-3-(3-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is VKKOCICLFSXEBL-HBBFGDNQSA-N. The full InChI is InChI=1S/C20H17ClFN7O2/c1-27-8-23-19-17(27)20(30)29(9-24-19)7-15-25-18(26-31-15)16-11-5-28(6-12(11)16)10-2-3-14(22)13(21)4-10/h2-4,8-9,11-12,16H,5-7H2,1H3/t11-,12+,16?.
What are the key properties of 1-[[3-[(1S,5R)-3-(3-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[(1S,5R)-3-(3-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 441.85 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(1S,5R)-3-(3-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 142422094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).