2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one

C17H15FN6O2 — CID 46880122

IUPAC2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1
InChIInChI=1S/C17H15FN6O2/c18-10-1-2-12-14(7-10)23(9-20-12)16-19-8-13-15(22-16)24(17(25)21-13)11-3-5-26-6-4-11/h1-2,7-9,11H,3-6H2,(H,21,25)
InChIKeyCZBNYTJYQPWJEF-UHFFFAOYSA-N
MW354.35 g/mol
LogP1.95
Rot. Bonds2

About 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one

2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one (PubChem CID 46880122) has the molecular formula C17H15FN6O2 and a molecular weight of 354.35 g/mol. Its IUPAC name is 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
PubChem CID46880122
Molecular FormulaC17H15FN6O2
Molecular Weight354.35 g/mol
Exact Mass354.12
IUPAC Name2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1
InChIInChI=1S/C17H15FN6O2/c18-10-1-2-12-14(7-10)23(9-20-12)16-19-8-13-15(22-16)24(17(25)21-13)11-3-5-26-6-4-11/h1-2,7-9,11H,3-6H2,(H,21,25)
InChIKeyCZBNYTJYQPWJEF-UHFFFAOYSA-N
XLogP1.95
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
The IUPAC name of 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one (CID 46880122) is 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one.
What is the SMILES notation for 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
The canonical SMILES for 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one is O=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1.
What is the InChIKey of 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
The InChIKey is CZBNYTJYQPWJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6O2/c18-10-1-2-12-14(7-10)23(9-20-12)16-19-8-13-15(22-16)24(17(25)21-13)11-3-5-26-6-4-11/h1-2,7-9,11H,3-6H2,(H,21,25).
What are the key properties of 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one has a molecular weight of 354.35 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one is sourced from PubChem (CID 46880122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).