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

C21H19F2N7O2 — CID 142422578

IUPAC1-[[3-[(1R,5S)-3-[3-(difluoromethyl)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(C(F)F)c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C21H19F2N7O2/c1-28-9-24-20-17(28)21(31)30(10-25-20)8-15-26-19(27-32-15)16-13-6-29(7-14(13)16)12-4-2-3-11(5-12)18(22)23/h2-5,9-10,13-14,16,18H,6-8H2,1H3/t13-,14+,16?
InChIKeyVKEJLWJCORBCGU-MZBDJJRSSA-N
MW439.43 g/mol
LogP2.35
Rot. Bonds5

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

1-[[3-[(1R,5S)-3-[3-(difluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 142422578) has the molecular formula C21H19F2N7O2 and a molecular weight of 439.43 g/mol. Its IUPAC name is 1-[[3-[(1R,5S)-3-[3-(difluoromethyl)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-[(1R,5S)-3-[3-(difluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID142422578
Molecular FormulaC21H19F2N7O2
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Name1-[[3-[(1R,5S)-3-[3-(difluoromethyl)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(C(F)F)c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C21H19F2N7O2/c1-28-9-24-20-17(28)21(31)30(10-25-20)8-15-26-19(27-32-15)16-13-6-29(7-14(13)16)12-4-2-3-11(5-12)18(22)23/h2-5,9-10,13-14,16,18H,6-8H2,1H3/t13-,14+,16?
InChIKeyVKEJLWJCORBCGU-MZBDJJRSSA-N
XLogP2.35
TPSA94.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(1R,5S)-3-[3-(difluoromethyl)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-[(1R,5S)-3-[3-(difluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 142422578) is 1-[[3-[(1R,5S)-3-[3-(difluoromethyl)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-[(1R,5S)-3-[3-(difluoromethyl)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-[(1R,5S)-3-[3-(difluoromethyl)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(C(F)F)c6)C[C@@H]45)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[(1R,5S)-3-[3-(difluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is VKEJLWJCORBCGU-MZBDJJRSSA-N. The full InChI is InChI=1S/C21H19F2N7O2/c1-28-9-24-20-17(28)21(31)30(10-25-20)8-15-26-19(27-32-15)16-13-6-29(7-14(13)16)12-4-2-3-11(5-12)18(22)23/h2-5,9-10,13-14,16,18H,6-8H2,1H3/t13-,14+,16?.
What are the key properties of 1-[[3-[(1R,5S)-3-[3-(difluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[(1R,5S)-3-[3-(difluoromethyl)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 439.43 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(1R,5S)-3-[3-(difluoromethyl)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 142422578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).