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

C22H18F2N6O2 — CID 142421573

IUPAC1-[[3-[(1S,5S,6R)-3-[3-(difluoromethyl)phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@H]4[C@@H]5C=C(c6cccc(C(F)F)c6)C[C@@H]54)no3)c(=O)c21
InChIInChI=1S/C22H18F2N6O2/c1-29-9-25-21-18(29)22(31)30(10-26-21)8-16-27-20(28-32-16)17-14-6-13(7-15(14)17)11-3-2-4-12(5-11)19(23)24/h2-6,9-10,14-15,17,19H,7-8H2,1H3/t14-,15+,17+/m1/s1
InChIKeyLZZAVIYOWBNZER-VYDXJSESSA-N
MW436.42 g/mol
LogP3.32
Rot. Bonds5

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

1-[[3-[(1S,5S,6R)-3-[3-(difluoromethyl)phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 142421573) has the molecular formula C22H18F2N6O2 and a molecular weight of 436.42 g/mol. Its IUPAC name is 1-[[3-[(1S,5S,6R)-3-[3-(difluoromethyl)phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[(1S,5S,6R)-3-[3-(difluoromethyl)phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID142421573
Molecular FormulaC22H18F2N6O2
Molecular Weight436.42 g/mol
Exact Mass436.15
IUPAC Name1-[[3-[(1S,5S,6R)-3-[3-(difluoromethyl)phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@H]4[C@@H]5C=C(c6cccc(C(F)F)c6)C[C@@H]54)no3)c(=O)c21
InChIInChI=1S/C22H18F2N6O2/c1-29-9-25-21-18(29)22(31)30(10-26-21)8-16-27-20(28-32-16)17-14-6-13(7-15(14)17)11-3-2-4-12(5-11)19(23)24/h2-6,9-10,14-15,17,19H,7-8H2,1H3/t14-,15+,17+/m1/s1
InChIKeyLZZAVIYOWBNZER-VYDXJSESSA-N
XLogP3.32
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[[3-[(1S,5S,6R)-3-[3-(difluoromethyl)phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(1S,5S,6R)-3-[3-(difluoromethyl)phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The IUPAC name of 1-[[3-[(1S,5S,6R)-3-[3-(difluoromethyl)phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 142421573) is 1-[[3-[(1S,5S,6R)-3-[3-(difluoromethyl)phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.
What is the SMILES notation for 1-[[3-[(1S,5S,6R)-3-[3-(difluoromethyl)phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The canonical SMILES for 1-[[3-[(1S,5S,6R)-3-[3-(difluoromethyl)phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1cnc2ncn(Cc3nc([C@H]4[C@@H]5C=C(c6cccc(C(F)F)c6)C[C@@H]54)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[(1S,5S,6R)-3-[3-(difluoromethyl)phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is LZZAVIYOWBNZER-VYDXJSESSA-N. The full InChI is InChI=1S/C22H18F2N6O2/c1-29-9-25-21-18(29)22(31)30(10-26-21)8-16-27-20(28-32-16)17-14-6-13(7-15(14)17)11-3-2-4-12(5-11)19(23)24/h2-6,9-10,14-15,17,19H,7-8H2,1H3/t14-,15+,17+/m1/s1.
What are the key properties of 1-[[3-[(1S,5S,6R)-3-[3-(difluoromethyl)phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[(1S,5S,6R)-3-[3-(difluoromethyl)phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 436.42 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(1S,5S,6R)-3-[3-(difluoromethyl)phenyl]-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 142421573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).