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

C21H15F3N6O2 — CID 142421922

IUPAC7-methyl-1-[[3-[(1R,5R,6S)-3-(2,3,4-trifluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@@H]4[C@H]5C=C(c6ccc(F)c(F)c6F)C[C@H]54)no3)c(=O)c21
InChIInChI=1S/C21H15F3N6O2/c1-29-7-25-20-18(29)21(31)30(8-26-20)6-14-27-19(28-32-14)15-11-4-9(5-12(11)15)10-2-3-13(22)17(24)16(10)23/h2-4,7-8,11-12,15H,5-6H2,1H3/t11-,12+,15+/m0/s1
InChIKeyLDLLVRCAPFWYTL-YWPYICTPSA-N
MW440.39 g/mol
LogP2.80
Rot. Bonds4

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

7-methyl-1-[[3-[(1R,5R,6S)-3-(2,3,4-trifluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (PubChem CID 142421922) has the molecular formula C21H15F3N6O2 and a molecular weight of 440.39 g/mol. Its IUPAC name is 7-methyl-1-[[3-[(1R,5R,6S)-3-(2,3,4-trifluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.

Molecular Properties

Compound Name7-methyl-1-[[3-[(1R,5R,6S)-3-(2,3,4-trifluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
PubChem CID142421922
Molecular FormulaC21H15F3N6O2
Molecular Weight440.39 g/mol
Exact Mass440.12
IUPAC Name7-methyl-1-[[3-[(1R,5R,6S)-3-(2,3,4-trifluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@@H]4[C@H]5C=C(c6ccc(F)c(F)c6F)C[C@H]54)no3)c(=O)c21
InChIInChI=1S/C21H15F3N6O2/c1-29-7-25-20-18(29)21(31)30(8-26-20)6-14-27-19(28-32-14)15-11-4-9(5-12(11)15)10-2-3-13(22)17(24)16(10)23/h2-4,7-8,11-12,15H,5-6H2,1H3/t11-,12+,15+/m0/s1
InChIKeyLDLLVRCAPFWYTL-YWPYICTPSA-N
XLogP2.80
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-[[3-[(1R,5R,6S)-3-(2,3,4-trifluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The IUPAC name of 7-methyl-1-[[3-[(1R,5R,6S)-3-(2,3,4-trifluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (CID 142421922) is 7-methyl-1-[[3-[(1R,5R,6S)-3-(2,3,4-trifluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.
What is the SMILES notation for 7-methyl-1-[[3-[(1R,5R,6S)-3-(2,3,4-trifluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The canonical SMILES for 7-methyl-1-[[3-[(1R,5R,6S)-3-(2,3,4-trifluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is Cn1cnc2ncn(Cc3nc([C@@H]4[C@H]5C=C(c6ccc(F)c(F)c6F)C[C@H]54)no3)c(=O)c21.
What is the InChIKey of 7-methyl-1-[[3-[(1R,5R,6S)-3-(2,3,4-trifluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The InChIKey is LDLLVRCAPFWYTL-YWPYICTPSA-N. The full InChI is InChI=1S/C21H15F3N6O2/c1-29-7-25-20-18(29)21(31)30(8-26-20)6-14-27-19(28-32-14)15-11-4-9(5-12(11)15)10-2-3-13(22)17(24)16(10)23/h2-4,7-8,11-12,15H,5-6H2,1H3/t11-,12+,15+/m0/s1.
What are the key properties of 7-methyl-1-[[3-[(1R,5R,6S)-3-(2,3,4-trifluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
7-methyl-1-[[3-[(1R,5R,6S)-3-(2,3,4-trifluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one has a molecular weight of 440.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-[[3-[(1R,5R,6S)-3-(2,3,4-trifluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is sourced from PubChem (CID 142421922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).