2-(6-fluorobenzimidazol-1-yl)-6-(hydroxymethyl)-9-(3,4,5,6-tetrahydro-2H-1-benzoxocin-6-yl)-7H-purin-8-one

C24H21FN6O3 — CID 143654623

IUPAC2-(6-fluorobenzimidazol-1-yl)-6-(hydroxymethyl)-9-(3,4,5,6-tetrahydro-2H-1-benzoxocin-6-yl)-7H-purin-8-one
SMILESO=c1[nH]c2c(CO)nc(-n3cnc4ccc(F)cc43)nc2n1C1CCCCOc2ccccc21
InChIInChI=1S/C24H21FN6O3/c25-14-8-9-16-19(11-14)30(13-26-16)23-27-17(12-32)21-22(29-23)31(24(33)28-21)18-6-3-4-10-34-20-7-2-1-5-15(18)20/h1-2,5,7-9,11,13,18,32H,3-4,6,10,12H2,(H,28,33)
InChIKeyKQPHMAWWNRFOKD-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.24
Rot. Bonds3

About 2-(6-fluorobenzimidazol-1-yl)-6-(hydroxymethyl)-9-(3,4,5,6-tetrahydro-2H-1-benzoxocin-6-yl)-7H-purin-8-one

2-(6-fluorobenzimidazol-1-yl)-6-(hydroxymethyl)-9-(3,4,5,6-tetrahydro-2H-1-benzoxocin-6-yl)-7H-purin-8-one (PubChem CID 143654623) has the molecular formula C24H21FN6O3 and a molecular weight of 460.47 g/mol. Its IUPAC name is 2-(6-fluorobenzimidazol-1-yl)-6-(hydroxymethyl)-9-(3,4,5,6-tetrahydro-2H-1-benzoxocin-6-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-(6-fluorobenzimidazol-1-yl)-6-(hydroxymethyl)-9-(3,4,5,6-tetrahydro-2H-1-benzoxocin-6-yl)-7H-purin-8-one
PubChem CID143654623
Molecular FormulaC24H21FN6O3
Molecular Weight460.47 g/mol
Exact Mass460.17
IUPAC Name2-(6-fluorobenzimidazol-1-yl)-6-(hydroxymethyl)-9-(3,4,5,6-tetrahydro-2H-1-benzoxocin-6-yl)-7H-purin-8-one
SMILESO=c1[nH]c2c(CO)nc(-n3cnc4ccc(F)cc43)nc2n1C1CCCCOc2ccccc21
InChIInChI=1S/C24H21FN6O3/c25-14-8-9-16-19(11-14)30(13-26-16)23-27-17(12-32)21-22(29-23)31(24(33)28-21)18-6-3-4-10-34-20-7-2-1-5-15(18)20/h1-2,5,7-9,11,13,18,32H,3-4,6,10,12H2,(H,28,33)
InChIKeyKQPHMAWWNRFOKD-UHFFFAOYSA-N
XLogP3.24
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide
CID 24831987
6-butyl-2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 76625643
3-[9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carboxamide
CID 70798249
2-(6-fluorobenzimidazol-1-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]-9-(oxan-4-yl)-7H-purin-8-one
CID 24830381
2-[[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]-N,N-dimethylacetamide
CID 24831819
3-[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]-N-propan-2-ylbenzenesulfonamide
CID 91548002
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 46880122
2-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 59726984
2-(benzimidazol-1-yl)-6-methyl-9-[(5R)-5,6,7,8-tetrahydroquinolin-5-yl]-7H-purin-8-one
CID 59846323
2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one
CID 59846584
7-[2-(cyclopentylamino)ethyl]-9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)purin-8-one
CID 59727112
9-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7-methylpurin-8-one
CID 59726967

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluorobenzimidazol-1-yl)-6-(hydroxymethyl)-9-(3,4,5,6-tetrahydro-2H-1-benzoxocin-6-yl)-7H-purin-8-one?
The IUPAC name of 2-(6-fluorobenzimidazol-1-yl)-6-(hydroxymethyl)-9-(3,4,5,6-tetrahydro-2H-1-benzoxocin-6-yl)-7H-purin-8-one (CID 143654623) is 2-(6-fluorobenzimidazol-1-yl)-6-(hydroxymethyl)-9-(3,4,5,6-tetrahydro-2H-1-benzoxocin-6-yl)-7H-purin-8-one.
What is the SMILES notation for 2-(6-fluorobenzimidazol-1-yl)-6-(hydroxymethyl)-9-(3,4,5,6-tetrahydro-2H-1-benzoxocin-6-yl)-7H-purin-8-one?
The canonical SMILES for 2-(6-fluorobenzimidazol-1-yl)-6-(hydroxymethyl)-9-(3,4,5,6-tetrahydro-2H-1-benzoxocin-6-yl)-7H-purin-8-one is O=c1[nH]c2c(CO)nc(-n3cnc4ccc(F)cc43)nc2n1C1CCCCOc2ccccc21.
What is the InChIKey of 2-(6-fluorobenzimidazol-1-yl)-6-(hydroxymethyl)-9-(3,4,5,6-tetrahydro-2H-1-benzoxocin-6-yl)-7H-purin-8-one?
The InChIKey is KQPHMAWWNRFOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3/c25-14-8-9-16-19(11-14)30(13-26-16)23-27-17(12-32)21-22(29-23)31(24(33)28-21)18-6-3-4-10-34-20-7-2-1-5-15(18)20/h1-2,5,7-9,11,13,18,32H,3-4,6,10,12H2,(H,28,33).
What are the key properties of 2-(6-fluorobenzimidazol-1-yl)-6-(hydroxymethyl)-9-(3,4,5,6-tetrahydro-2H-1-benzoxocin-6-yl)-7H-purin-8-one?
2-(6-fluorobenzimidazol-1-yl)-6-(hydroxymethyl)-9-(3,4,5,6-tetrahydro-2H-1-benzoxocin-6-yl)-7H-purin-8-one has a molecular weight of 460.47 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluorobenzimidazol-1-yl)-6-(hydroxymethyl)-9-(3,4,5,6-tetrahydro-2H-1-benzoxocin-6-yl)-7H-purin-8-one is sourced from PubChem (CID 143654623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).