3-[(1R,3R)-3-(3-fluorophenoxy)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one

C20H19FN6O4 — CID 166630448

IUPAC3-[(1R,3R)-3-(3-fluorophenoxy)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCn1cnc2ncn(Cc3nn([C@@H]4CC[C@@H](Oc5cccc(F)c5)C4)c(=O)o3)c(=O)c21
InChIInChI=1S/C20H19FN6O4/c1-25-10-22-18-17(25)19(28)26(11-23-18)9-16-24-27(20(29)31-16)13-5-6-15(8-13)30-14-4-2-3-12(21)7-14/h2-4,7,10-11,13,15H,5-6,8-9H2,1H3/t13-,15-/m1/s1
InChIKeyZYMPOMQBQJRKQP-UKRRQHHQSA-N
MW426.41 g/mol
LogP1.64
Rot. Bonds5

About 3-[(1R,3R)-3-(3-fluorophenoxy)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one

3-[(1R,3R)-3-(3-fluorophenoxy)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (PubChem CID 166630448) has the molecular formula C20H19FN6O4 and a molecular weight of 426.41 g/mol. Its IUPAC name is 3-[(1R,3R)-3-(3-fluorophenoxy)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[(1R,3R)-3-(3-fluorophenoxy)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
PubChem CID166630448
Molecular FormulaC20H19FN6O4
Molecular Weight426.41 g/mol
Exact Mass426.15
IUPAC Name3-[(1R,3R)-3-(3-fluorophenoxy)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCn1cnc2ncn(Cc3nn([C@@H]4CC[C@@H](Oc5cccc(F)c5)C4)c(=O)o3)c(=O)c21
InChIInChI=1S/C20H19FN6O4/c1-25-10-22-18-17(25)19(28)26(11-23-18)9-16-24-27(20(29)31-16)13-5-6-15(8-13)30-14-4-2-3-12(21)7-14/h2-4,7,10-11,13,15H,5-6,8-9H2,1H3/t13-,15-/m1/s1
InChIKeyZYMPOMQBQJRKQP-UKRRQHHQSA-N
XLogP1.64
TPSA109.97 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-3-(3-fluorophenoxy)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[(1R,3R)-3-(3-fluorophenoxy)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (CID 166630448) is 3-[(1R,3R)-3-(3-fluorophenoxy)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[(1R,3R)-3-(3-fluorophenoxy)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[(1R,3R)-3-(3-fluorophenoxy)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is Cn1cnc2ncn(Cc3nn([C@@H]4CC[C@@H](Oc5cccc(F)c5)C4)c(=O)o3)c(=O)c21.
What is the InChIKey of 3-[(1R,3R)-3-(3-fluorophenoxy)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The InChIKey is ZYMPOMQBQJRKQP-UKRRQHHQSA-N. The full InChI is InChI=1S/C20H19FN6O4/c1-25-10-22-18-17(25)19(28)26(11-23-18)9-16-24-27(20(29)31-16)13-5-6-15(8-13)30-14-4-2-3-12(21)7-14/h2-4,7,10-11,13,15H,5-6,8-9H2,1H3/t13-,15-/m1/s1.
What are the key properties of 3-[(1R,3R)-3-(3-fluorophenoxy)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
3-[(1R,3R)-3-(3-fluorophenoxy)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 426.41 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R)-3-(3-fluorophenoxy)cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 166630448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).