2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one

C19H17FN6O2 — CID 59846584

IUPAC2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CC2CCC(C1)O2
InChIInChI=1S/C19H17FN6O2/c20-10-1-4-14-16(5-10)25(9-22-14)18-21-8-15-17(24-18)26(19(27)23-15)11-6-12-2-3-13(7-11)28-12/h1,4-5,8-9,11-13H,2-3,6-7H2,(H,23,27)
InChIKeyRVZAKRXHGYGQGZ-UHFFFAOYSA-N
MW380.38 g/mol
LogP2.48
Rot. Bonds2

About 2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one

2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one (PubChem CID 59846584) has the molecular formula C19H17FN6O2 and a molecular weight of 380.38 g/mol. Its IUPAC name is 2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one
PubChem CID59846584
Molecular FormulaC19H17FN6O2
Molecular Weight380.38 g/mol
Exact Mass380.14
IUPAC Name2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CC2CCC(C1)O2
InChIInChI=1S/C19H17FN6O2/c20-10-1-4-14-16(5-10)25(9-22-14)18-21-8-15-17(24-18)26(19(27)23-15)11-6-12-2-3-13(7-11)28-12/h1,4-5,8-9,11-13H,2-3,6-7H2,(H,23,27)
InChIKeyRVZAKRXHGYGQGZ-UHFFFAOYSA-N
XLogP2.48
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one with MolForge

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Related Compounds

2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 46880122
2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-7-fluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 59846467
6-chloro-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 59799574
3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 59846346
2-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 59726984
2-(6-fluorobenzimidazol-1-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]-9-(oxan-4-yl)-7H-purin-8-one
CID 24830381
2-(benzimidazol-1-yl)-9-[(1R,4R)-5,7-difluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 59846348
3-[9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carboxamide
CID 70798249
3-[9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 66970460
3-[9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 70798193
2-(benzimidazol-1-yl)-9-[(1R,4S)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 70798247
2-(benzimidazol-1-yl)-9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 59846304

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one?
The IUPAC name of 2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one (CID 59846584) is 2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one.
What is the SMILES notation for 2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one?
The canonical SMILES for 2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one is O=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CC2CCC(C1)O2.
What is the InChIKey of 2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one?
The InChIKey is RVZAKRXHGYGQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O2/c20-10-1-4-14-16(5-10)25(9-22-14)18-21-8-15-17(24-18)26(19(27)23-15)11-6-12-2-3-13(7-11)28-12/h1,4-5,8-9,11-13H,2-3,6-7H2,(H,23,27).
What are the key properties of 2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one?
2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one has a molecular weight of 380.38 g/mol, XLogP of 2.48, 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-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one is sourced from PubChem (CID 59846584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).