3-[(2R)-2-(4-bromophenyl)-2-fluoroethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one

C17H14BrFN6O3 — CID 134540887

About 3-[(2R)-2-(4-bromophenyl)-2-fluoroethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one

3-[(2R)-2-(4-bromophenyl)-2-fluoroethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (PubChem CID 134540887) has the molecular formula C17H14BrFN6O3 and a molecular weight of 449.24 g/mol. Its IUPAC name is 3-[(2R)-2-(4-bromophenyl)-2-fluoroethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

• Compound Name: 3-[(2R)-2-(4-bromophenyl)-2-fluoroethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
• PubChem CID: 134540887
• Molecular Formula: C17H14BrFN6O3
• Molecular Weight: 449.24 g/mol
• Exact Mass: 448.03
• IUPAC Name: 3-[(2R)-2-(4-bromophenyl)-2-fluoroethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
• SMILES: Cn1cnc2ncn(Cc3nn(C[C@H](F)c4ccc(Br)cc4)c(=O)o3)c(=O)c21
• InChI: InChI=1S/C17H14BrFN6O3/c1-23-8-20-15-14(23)16(26)24(9-21-15)7-13-22-25(17(27)28-13)6-12(19)10-2-4-11(18)5-3-10/h2-5,8-9,12H,6-7H2,1H3/t12-/m0/s1
• InChIKey: ILDMVQZTNFZDID-LBPRGKRZSA-N
• XLogP: 1.80
• TPSA: 100.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.24
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(4-bromophenyl)-2-fluoroethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?

The IUPAC name of 3-[(2R)-2-(4-bromophenyl)-2-fluoroethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (CID 134540887) is 3-[(2R)-2-(4-bromophenyl)-2-fluoroethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.

What is the SMILES notation for 3-[(2R)-2-(4-bromophenyl)-2-fluoroethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?

The canonical SMILES for 3-[(2R)-2-(4-bromophenyl)-2-fluoroethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is Cn1cnc2ncn(Cc3nn(C[C@H](F)c4ccc(Br)cc4)c(=O)o3)c(=O)c21.

What is the InChIKey of 3-[(2R)-2-(4-bromophenyl)-2-fluoroethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?

The InChIKey is ILDMVQZTNFZDID-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H14BrFN6O3/c1-23-8-20-15-14(23)16(26)24(9-21-15)7-13-22-25(17(27)28-13)6-12(19)10-2-4-11(18)5-3-10/h2-5,8-9,12H,6-7H2,1H3/t12-/m0/s1.

What are the key properties of 3-[(2R)-2-(4-bromophenyl)-2-fluoroethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?

3-[(2R)-2-(4-bromophenyl)-2-fluoroethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 449.24 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-(4-bromophenyl)-2-fluoroethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 134540887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).