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

C21H16F2N6O2 — CID 142421615

IUPAC1-[[3-[(1R,5R,6S)-3-(2,3-difluorophenyl)-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(F)c6F)C[C@H]54)no3)c(=O)c21
InChIInChI=1S/C21H16F2N6O2/c1-28-8-24-20-18(28)21(30)29(9-25-20)7-15-26-19(27-31-15)16-12-5-10(6-13(12)16)11-3-2-4-14(22)17(11)23/h2-5,8-9,12-13,16H,6-7H2,1H3/t12-,13+,16+/m0/s1
InChIKeyQWJYOLGDDWGWEX-WOSRLPQWSA-N
MW422.40 g/mol
LogP2.66
Rot. Bonds4

About 1-[[3-[(1R,5R,6S)-3-(2,3-difluorophenyl)-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-(2,3-difluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 142421615) has the molecular formula C21H16F2N6O2 and a molecular weight of 422.40 g/mol. Its IUPAC name is 1-[[3-[(1R,5R,6S)-3-(2,3-difluorophenyl)-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-(2,3-difluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID142421615
Molecular FormulaC21H16F2N6O2
Molecular Weight422.40 g/mol
Exact Mass422.13
IUPAC Name1-[[3-[(1R,5R,6S)-3-(2,3-difluorophenyl)-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(F)c6F)C[C@H]54)no3)c(=O)c21
InChIInChI=1S/C21H16F2N6O2/c1-28-8-24-20-18(28)21(30)29(9-25-20)7-15-26-19(27-31-15)16-12-5-10(6-13(12)16)11-3-2-4-14(22)17(11)23/h2-5,8-9,12-13,16H,6-7H2,1H3/t12-,13+,16+/m0/s1
InChIKeyQWJYOLGDDWGWEX-WOSRLPQWSA-N
XLogP2.66
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[[3-[(1R,5R,6S)-3-(2,3-difluorophenyl)-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-(2,3-difluorophenyl)-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-(2,3-difluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 142421615) is 1-[[3-[(1R,5R,6S)-3-(2,3-difluorophenyl)-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-(2,3-difluorophenyl)-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-(2,3-difluorophenyl)-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(F)c6F)C[C@H]54)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[(1R,5R,6S)-3-(2,3-difluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is QWJYOLGDDWGWEX-WOSRLPQWSA-N. The full InChI is InChI=1S/C21H16F2N6O2/c1-28-8-24-20-18(28)21(30)29(9-25-20)7-15-26-19(27-31-15)16-12-5-10(6-13(12)16)11-3-2-4-14(22)17(11)23/h2-5,8-9,12-13,16H,6-7H2,1H3/t12-,13+,16+/m0/s1.
What are the key properties of 1-[[3-[(1R,5R,6S)-3-(2,3-difluorophenyl)-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-(2,3-difluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 422.40 g/mol, XLogP of 2.66, 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-(2,3-difluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 142421615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).