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

C21H18F3N7O3 — CID 142421718

IUPAC7-methyl-1-[[3-[(1S,5R)-3-[3-(trifluoromethoxy)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(OC(F)(F)F)c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C21H18F3N7O3/c1-29-9-25-19-17(29)20(32)31(10-26-19)8-15-27-18(28-34-15)16-13-6-30(7-14(13)16)11-3-2-4-12(5-11)33-21(22,23)24/h2-5,9-10,13-14,16H,6-8H2,1H3/t13-,14+,16?
InChIKeyXVWJZNUBJBSIFR-MZBDJJRSSA-N
MW473.42 g/mol
LogP2.31
Rot. Bonds5

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

7-methyl-1-[[3-[(1S,5R)-3-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (PubChem CID 142421718) has the molecular formula C21H18F3N7O3 and a molecular weight of 473.42 g/mol. Its IUPAC name is 7-methyl-1-[[3-[(1S,5R)-3-[3-(trifluoromethoxy)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-[(1S,5R)-3-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
PubChem CID142421718
Molecular FormulaC21H18F3N7O3
Molecular Weight473.42 g/mol
Exact Mass473.14
IUPAC Name7-methyl-1-[[3-[(1S,5R)-3-[3-(trifluoromethoxy)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(OC(F)(F)F)c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C21H18F3N7O3/c1-29-9-25-19-17(29)20(32)31(10-26-19)8-15-27-18(28-34-15)16-13-6-30(7-14(13)16)11-3-2-4-12(5-11)33-21(22,23)24/h2-5,9-10,13-14,16H,6-8H2,1H3/t13-,14+,16?
InChIKeyXVWJZNUBJBSIFR-MZBDJJRSSA-N
XLogP2.31
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Related Compounds

US10711004, Example 8
CID 142421689
US10711004, Example 12
CID 142423092
US10711004, Example 6
CID 153307062
US10711004, Example 119
CID 142422026
US10711004, Example 35
CID 142422199
US10711004, Example 13
CID 142422415
US10711004, Example 118
CID 142422484
1-(Cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 46047684
1-(Cyclopropylmethyl)-3-(3-methoxyphenyl)-7-propylpurine-2,6-dione
CID 46047698
7-[(3,4-Difluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 46047709
1-Cyclopentyl-7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 46061218
1-methyl-N-[[3-[(1-methylimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
CID 11949894

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-[[3-[(1S,5R)-3-[3-(trifluoromethoxy)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-[(1S,5R)-3-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (CID 142421718) is 7-methyl-1-[[3-[(1S,5R)-3-[3-(trifluoromethoxy)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-[(1S,5R)-3-[3-(trifluoromethoxy)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-[(1S,5R)-3-[3-(trifluoromethoxy)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(OC(F)(F)F)c6)C[C@@H]45)no3)c(=O)c21.
What is the InChIKey of 7-methyl-1-[[3-[(1S,5R)-3-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The InChIKey is XVWJZNUBJBSIFR-MZBDJJRSSA-N. The full InChI is InChI=1S/C21H18F3N7O3/c1-29-9-25-19-17(29)20(32)31(10-26-19)8-15-27-18(28-34-15)16-13-6-30(7-14(13)16)11-3-2-4-12(5-11)33-21(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-[(1S,5R)-3-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
7-methyl-1-[[3-[(1S,5R)-3-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one has a molecular weight of 473.42 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-[[3-[(1S,5R)-3-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is sourced from PubChem (CID 142421718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).