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

C21H17FN6O2 — CID 142422031

IUPAC1-[[3-[(1R,5R,6S)-3-(4-fluorophenyl)-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(c6ccc(F)cc6)C[C@H]54)no3)c(=O)c21
InChIInChI=1S/C21H17FN6O2/c1-27-9-23-20-18(27)21(29)28(10-24-20)8-16-25-19(26-30-16)17-14-6-12(7-15(14)17)11-2-4-13(22)5-3-11/h2-6,9-10,14-15,17H,7-8H2,1H3/t14-,15+,17+/m0/s1
InChIKeyDHGRAFMYKRWRSJ-ZMSDIMECSA-N
MW404.41 g/mol
LogP2.52
Rot. Bonds4

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

1-[[3-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 142422031) has the molecular formula C21H17FN6O2 and a molecular weight of 404.41 g/mol. Its IUPAC name is 1-[[3-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID142422031
Molecular FormulaC21H17FN6O2
Molecular Weight404.41 g/mol
Exact Mass404.14
IUPAC Name1-[[3-[(1R,5R,6S)-3-(4-fluorophenyl)-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(c6ccc(F)cc6)C[C@H]54)no3)c(=O)c21
InChIInChI=1S/C21H17FN6O2/c1-27-9-23-20-18(27)21(29)28(10-24-20)8-16-25-19(26-30-16)17-14-6-12(7-15(14)17)11-2-4-13(22)5-3-11/h2-6,9-10,14-15,17H,7-8H2,1H3/t14-,15+,17+/m0/s1
InChIKeyDHGRAFMYKRWRSJ-ZMSDIMECSA-N
XLogP2.52
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[[3-[(1R,5R,6S)-3-(4-fluorophenyl)-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-[(1R,5R,6S)-3-(4-fluorophenyl)-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-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 142422031) is 1-[[3-[(1R,5R,6S)-3-(4-fluorophenyl)-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-[(1R,5R,6S)-3-(4-fluorophenyl)-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-[(1R,5R,6S)-3-(4-fluorophenyl)-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(c6ccc(F)cc6)C[C@H]54)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is DHGRAFMYKRWRSJ-ZMSDIMECSA-N. The full InChI is InChI=1S/C21H17FN6O2/c1-27-9-23-20-18(27)21(29)28(10-24-20)8-16-25-19(26-30-16)17-14-6-12(7-15(14)17)11-2-4-13(22)5-3-11/h2-6,9-10,14-15,17H,7-8H2,1H3/t14-,15+,17+/m0/s1.
What are the key properties of 1-[[3-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 404.41 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 142422031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).