7-methyl-1-[[3-[(1S,5R)-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one

C21H18F3N7O3 — CID 153307062

About 7-methyl-1-[[3-[(1S,5R)-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one

7-methyl-1-[[3-[(1S,5R)-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (PubChem CID 153307062) has the molecular formula C21H18F3N7O3 and a molecular weight of 473.42 g/mol. Its IUPAC name is 7-methyl-1-[[3-[(1S,5R)-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.

Molecular Properties

• Compound Name: 7-methyl-1-[[3-[(1S,5R)-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
• PubChem CID: 153307062
• Molecular Formula: C21H18F3N7O3
• Molecular Weight: 473.42 g/mol
• Exact Mass: 473.14
• IUPAC Name: 7-methyl-1-[[3-[(1S,5R)-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
• SMILES: Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6ccc(OC(F)(F)F)cc6)C[C@@H]45)no3)c(=O)c21
• InChI: InChI=1S/C21H18F3N7O3/c1-29-9-25-19-17(29)20(32)31(10-26-19)8-15-27-18(28-34-15)16-13-6-30(7-14(13)16)11-2-4-12(5-3-11)33-21(22,23)24/h2-5,9-10,13-14,16H,6-8H2,1H3/t13-,14+,16?
• InChIKey: AUVVPNQJMBEMDI-MZBDJJRSSA-N
• XLogP: 2.31
• TPSA: 104.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.42
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-[[3-[(1S,5R)-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?

The IUPAC name of 7-methyl-1-[[3-[(1S,5R)-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (CID 153307062) is 7-methyl-1-[[3-[(1S,5R)-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.

What is the SMILES notation for 7-methyl-1-[[3-[(1S,5R)-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?

The canonical SMILES for 7-methyl-1-[[3-[(1S,5R)-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6ccc(OC(F)(F)F)cc6)C[C@@H]45)no3)c(=O)c21.

What is the InChIKey of 7-methyl-1-[[3-[(1S,5R)-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?

The InChIKey is AUVVPNQJMBEMDI-MZBDJJRSSA-N. The full InChI is InChI=1S/C21H18F3N7O3/c1-29-9-25-19-17(29)20(32)31(10-26-19)8-15-27-18(28-34-15)16-13-6-30(7-14(13)16)11-2-4-12(5-3-11)33-21(22,23)24/h2-5,9-10,13-14,16H,6-8H2,1H3/t13-,14+,16?.

What are the key properties of 7-methyl-1-[[3-[(1S,5R)-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?

7-methyl-1-[[3-[(1S,5R)-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one has a molecular weight of 473.42 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-1-[[3-[(1S,5R)-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is sourced from PubChem (CID 153307062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).