2-(benzimidazol-1-yl)-9-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one

C21H15FN6O2 — CID 46879484

IUPAC2-(benzimidazol-1-yl)-9-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2cc(F)ccc21
InChIInChI=1S/C21H15FN6O2/c22-12-5-6-13-16(7-8-30-18(13)9-12)28-19-15(25-21(28)29)10-23-20(26-19)27-11-24-14-3-1-2-4-17(14)27/h1-6,9-11,16H,7-8H2,(H,25,29)
InChIKeyAWYBUVIAIMRQPX-UHFFFAOYSA-N
MW402.39 g/mol
LogP2.97
Rot. Bonds2

About 2-(benzimidazol-1-yl)-9-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one

2-(benzimidazol-1-yl)-9-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one (PubChem CID 46879484) has the molecular formula C21H15FN6O2 and a molecular weight of 402.39 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-9-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-9-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
PubChem CID46879484
Molecular FormulaC21H15FN6O2
Molecular Weight402.39 g/mol
Exact Mass402.12
IUPAC Name2-(benzimidazol-1-yl)-9-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2cc(F)ccc21
InChIInChI=1S/C21H15FN6O2/c22-12-5-6-13-16(7-8-30-18(13)9-12)28-19-15(25-21(28)29)10-23-20(26-19)27-11-24-14-3-1-2-4-17(14)27/h1-6,9-11,16H,7-8H2,(H,25,29)
InChIKeyAWYBUVIAIMRQPX-UHFFFAOYSA-N
XLogP2.97
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-9-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one?
The IUPAC name of 2-(benzimidazol-1-yl)-9-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one (CID 46879484) is 2-(benzimidazol-1-yl)-9-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one.
What is the SMILES notation for 2-(benzimidazol-1-yl)-9-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one?
The canonical SMILES for 2-(benzimidazol-1-yl)-9-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one is O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2cc(F)ccc21.
What is the InChIKey of 2-(benzimidazol-1-yl)-9-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one?
The InChIKey is AWYBUVIAIMRQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6O2/c22-12-5-6-13-16(7-8-30-18(13)9-12)28-19-15(25-21(28)29)10-23-20(26-19)27-11-24-14-3-1-2-4-17(14)27/h1-6,9-11,16H,7-8H2,(H,25,29).
What are the key properties of 2-(benzimidazol-1-yl)-9-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one?
2-(benzimidazol-1-yl)-9-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one has a molecular weight of 402.39 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-9-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one is sourced from PubChem (CID 46879484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).