3-[(1S,3R,4R)-3-(4-chlorophenyl)-4-fluorocyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one

C20H18ClFN6O3 — CID 134555045

IUPAC3-[(1S,3R,4R)-3-(4-chlorophenyl)-4-fluorocyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCn1cnc2ncn(Cc3nn([C@@H]4C[C@@H](F)[C@@H](c5ccc(Cl)cc5)C4)c(=O)o3)c(=O)c21
InChIInChI=1S/C20H18ClFN6O3/c1-26-9-23-18-17(26)19(29)27(10-24-18)8-16-25-28(20(30)31-16)13-6-14(15(22)7-13)11-2-4-12(21)5-3-11/h2-5,9-10,13-15H,6-8H2,1H3/t13-,14+,15+/m0/s1
InChIKeyCIYDGMDZVSRZAF-RRFJBIMHSA-N
MW444.85 g/mol
LogP2.44
Rot. Bonds4

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

3-[(1S,3R,4R)-3-(4-chlorophenyl)-4-fluorocyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (PubChem CID 134555045) has the molecular formula C20H18ClFN6O3 and a molecular weight of 444.85 g/mol. Its IUPAC name is 3-[(1S,3R,4R)-3-(4-chlorophenyl)-4-fluorocyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[(1S,3R,4R)-3-(4-chlorophenyl)-4-fluorocyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
PubChem CID134555045
Molecular FormulaC20H18ClFN6O3
Molecular Weight444.85 g/mol
Exact Mass444.11
IUPAC Name3-[(1S,3R,4R)-3-(4-chlorophenyl)-4-fluorocyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCn1cnc2ncn(Cc3nn([C@@H]4C[C@@H](F)[C@@H](c5ccc(Cl)cc5)C4)c(=O)o3)c(=O)c21
InChIInChI=1S/C20H18ClFN6O3/c1-26-9-23-18-17(26)19(29)27(10-24-18)8-16-25-28(20(30)31-16)13-6-14(15(22)7-13)11-2-4-12(21)5-3-11/h2-5,9-10,13-15H,6-8H2,1H3/t13-,14+,15+/m0/s1
InChIKeyCIYDGMDZVSRZAF-RRFJBIMHSA-N
XLogP2.44
TPSA100.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.85
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[(1S,3R,4R)-3-(4-chlorophenyl)-4-fluorocyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R,4R)-3-(4-chlorophenyl)-4-fluorocyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[(1S,3R,4R)-3-(4-chlorophenyl)-4-fluorocyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (CID 134555045) is 3-[(1S,3R,4R)-3-(4-chlorophenyl)-4-fluorocyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[(1S,3R,4R)-3-(4-chlorophenyl)-4-fluorocyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[(1S,3R,4R)-3-(4-chlorophenyl)-4-fluorocyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is Cn1cnc2ncn(Cc3nn([C@@H]4C[C@@H](F)[C@@H](c5ccc(Cl)cc5)C4)c(=O)o3)c(=O)c21.
What is the InChIKey of 3-[(1S,3R,4R)-3-(4-chlorophenyl)-4-fluorocyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The InChIKey is CIYDGMDZVSRZAF-RRFJBIMHSA-N. The full InChI is InChI=1S/C20H18ClFN6O3/c1-26-9-23-18-17(26)19(29)27(10-24-18)8-16-25-28(20(30)31-16)13-6-14(15(22)7-13)11-2-4-12(21)5-3-11/h2-5,9-10,13-15H,6-8H2,1H3/t13-,14+,15+/m0/s1.
What are the key properties of 3-[(1S,3R,4R)-3-(4-chlorophenyl)-4-fluorocyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
3-[(1S,3R,4R)-3-(4-chlorophenyl)-4-fluorocyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 444.85 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R,4R)-3-(4-chlorophenyl)-4-fluorocyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 134555045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).