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

C21H19F2N7O3 — CID 142421689

IUPAC1-[[3-[(1S,5R)-3-[3-(difluoromethoxy)phenyl]-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(c6cccc(OC(F)F)c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C21H19F2N7O3/c1-28-9-24-19-17(28)20(31)30(10-25-19)8-15-26-18(27-33-15)16-13-6-29(7-14(13)16)11-3-2-4-12(5-11)32-21(22)23/h2-5,9-10,13-14,16,21H,6-8H2,1H3/t13-,14+,16?
InChIKeyKHNKWIRXUWCUEJ-MZBDJJRSSA-N
MW455.43 g/mol
LogP2.01
Rot. Bonds6

About 1-[[3-[(1S,5R)-3-[3-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 142421689) has the molecular formula C21H19F2N7O3 and a molecular weight of 455.43 g/mol. Its IUPAC name is 1-[[3-[(1S,5R)-3-[3-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID142421689
Molecular FormulaC21H19F2N7O3
Molecular Weight455.43 g/mol
Exact Mass455.15
IUPAC Name1-[[3-[(1S,5R)-3-[3-(difluoromethoxy)phenyl]-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(c6cccc(OC(F)F)c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C21H19F2N7O3/c1-28-9-24-19-17(28)20(31)30(10-25-19)8-15-26-18(27-33-15)16-13-6-29(7-14(13)16)11-3-2-4-12(5-11)32-21(22)23/h2-5,9-10,13-14,16,21H,6-8H2,1H3/t13-,14+,16?
InChIKeyKHNKWIRXUWCUEJ-MZBDJJRSSA-N
XLogP2.01
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(1S,5R)-3-[3-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 142421689) is 1-[[3-[(1S,5R)-3-[3-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-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(c6cccc(OC(F)F)c6)C[C@@H]45)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[(1S,5R)-3-[3-(difluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is KHNKWIRXUWCUEJ-MZBDJJRSSA-N. The full InChI is InChI=1S/C21H19F2N7O3/c1-28-9-24-19-17(28)20(31)30(10-25-19)8-15-26-18(27-33-15)16-13-6-29(7-14(13)16)11-3-2-4-12(5-11)32-21(22)23/h2-5,9-10,13-14,16,21H,6-8H2,1H3/t13-,14+,16?.
What are the key properties of 1-[[3-[(1S,5R)-3-[3-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 455.43 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(1S,5R)-3-[3-(difluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 142421689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).