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

C21H18F3N7O2 — CID 142423075

IUPAC7-methyl-1-[[3-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cccc(C(F)(F)F)c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C21H18F3N7O2/c1-29-9-25-19-17(29)20(32)31(10-26-19)8-15-27-18(28-33-15)16-13-6-30(7-14(13)16)12-4-2-3-11(5-12)21(22,23)24/h2-5,9-10,13-14,16H,6-8H2,1H3/t13-,14+,16?
InChIKeyDOAZWVGOKGVJJR-MZBDJJRSSA-N
MW457.42 g/mol
LogP2.43
Rot. Bonds4

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

7-methyl-1-[[3-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (PubChem CID 142423075) has the molecular formula C21H18F3N7O2 and a molecular weight of 457.42 g/mol. Its IUPAC name is 7-methyl-1-[[3-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.

Molecular Properties

Compound Name7-methyl-1-[[3-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
PubChem CID142423075
Molecular FormulaC21H18F3N7O2
Molecular Weight457.42 g/mol
Exact Mass457.15
IUPAC Name7-methyl-1-[[3-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cccc(C(F)(F)F)c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C21H18F3N7O2/c1-29-9-25-19-17(29)20(32)31(10-26-19)8-15-27-18(28-33-15)16-13-6-30(7-14(13)16)12-4-2-3-11(5-12)21(22,23)24/h2-5,9-10,13-14,16H,6-8H2,1H3/t13-,14+,16?
InChIKeyDOAZWVGOKGVJJR-MZBDJJRSSA-N
XLogP2.43
TPSA94.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-[[3-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The IUPAC name of 7-methyl-1-[[3-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (CID 142423075) is 7-methyl-1-[[3-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.
What is the SMILES notation for 7-methyl-1-[[3-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The canonical SMILES for 7-methyl-1-[[3-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cccc(C(F)(F)F)c6)C[C@@H]45)no3)c(=O)c21.
What is the InChIKey of 7-methyl-1-[[3-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The InChIKey is DOAZWVGOKGVJJR-MZBDJJRSSA-N. The full InChI is InChI=1S/C21H18F3N7O2/c1-29-9-25-19-17(29)20(32)31(10-26-19)8-15-27-18(28-33-15)16-13-6-30(7-14(13)16)12-4-2-3-11(5-12)21(22,23)24/h2-5,9-10,13-14,16H,6-8H2,1H3/t13-,14+,16?.
What are the key properties of 7-methyl-1-[[3-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
7-methyl-1-[[3-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one has a molecular weight of 457.42 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-[[3-[(1R,5S)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is sourced from PubChem (CID 142423075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).