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

C20H16ClF2N7O2 — CID 142421859

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

1-[[3-[(5S)-3-(3-chloro-2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 142421859) has the molecular formula C20H16ClF2N7O2 and a molecular weight of 459.84 g/mol. Its IUPAC name is 1-[[3-[(5S)-3-(3-chloro-2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

• Compound Name: 1-[[3-[(5S)-3-(3-chloro-2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
• PubChem CID: 142421859
• Molecular Formula: C20H16ClF2N7O2
• Molecular Weight: 459.84 g/mol
• Exact Mass: 459.10
• IUPAC Name: 1-[[3-[(5S)-3-(3-chloro-2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
• SMILES: Cn1cnc2ncn(Cc3nc(C4C5CN(c6c(F)ccc(Cl)c6F)C[C@@H]54)no3)c(=O)c21
• InChI: InChI=1S/C20H16ClF2N7O2/c1-28-7-24-19-17(28)20(31)30(8-25-19)6-13-26-18(27-32-13)14-9-4-29(5-10(9)14)16-12(22)3-2-11(21)15(16)23/h2-3,7-10,14H,4-6H2,1H3/t9-,10?,14?/m0/s1
• InChIKey: NQPPCJDUDWGYDN-IPWFMCSPSA-N
• XLogP: 2.34
• TPSA: 94.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.84
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(5S)-3-(3-chloro-2,6-difluorophenyl)-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-[(5S)-3-(3-chloro-2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 142421859) is 1-[[3-[(5S)-3-(3-chloro-2,6-difluorophenyl)-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-[(5S)-3-(3-chloro-2,6-difluorophenyl)-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-[(5S)-3-(3-chloro-2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1cnc2ncn(Cc3nc(C4C5CN(c6c(F)ccc(Cl)c6F)C[C@@H]54)no3)c(=O)c21.

What is the InChIKey of 1-[[3-[(5S)-3-(3-chloro-2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?

The InChIKey is NQPPCJDUDWGYDN-IPWFMCSPSA-N. The full InChI is InChI=1S/C20H16ClF2N7O2/c1-28-7-24-19-17(28)20(31)30(8-25-19)6-13-26-18(27-32-13)14-9-4-29(5-10(9)14)16-12(22)3-2-11(21)15(16)23/h2-3,7-10,14H,4-6H2,1H3/t9-,10?,14?/m0/s1.

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

1-[[3-[(5S)-3-(3-chloro-2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 459.84 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[(5S)-3-(3-chloro-2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 142421859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).