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

C21H16N6O2 — CID 46879422

IUPAC2-(benzimidazol-1-yl)-9-(3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2ccccc21
InChIInChI=1S/C21H16N6O2/c28-21-24-15-11-22-20(26-12-23-14-6-2-3-7-17(14)26)25-19(15)27(21)16-9-10-29-18-8-4-1-5-13(16)18/h1-8,11-12,16H,9-10H2,(H,24,28)
InChIKeyIYQNSOWQLSAIBF-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.83
Rot. Bonds2

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

2-(benzimidazol-1-yl)-9-(3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one (PubChem CID 46879422) has the molecular formula C21H16N6O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-9-(3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-9-(3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
PubChem CID46879422
Molecular FormulaC21H16N6O2
Molecular Weight384.40 g/mol
Exact Mass384.13
IUPAC Name2-(benzimidazol-1-yl)-9-(3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2ccccc21
InChIInChI=1S/C21H16N6O2/c28-21-24-15-11-22-20(26-12-23-14-6-2-3-7-17(14)26)25-19(15)27(21)16-9-10-29-18-8-4-1-5-13(16)18/h1-8,11-12,16H,9-10H2,(H,24,28)
InChIKeyIYQNSOWQLSAIBF-UHFFFAOYSA-N
XLogP2.83
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.83
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-(3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one?
The IUPAC name of 2-(benzimidazol-1-yl)-9-(3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one (CID 46879422) is 2-(benzimidazol-1-yl)-9-(3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one.
What is the SMILES notation for 2-(benzimidazol-1-yl)-9-(3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one?
The canonical SMILES for 2-(benzimidazol-1-yl)-9-(3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one is O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2ccccc21.
What is the InChIKey of 2-(benzimidazol-1-yl)-9-(3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one?
The InChIKey is IYQNSOWQLSAIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2/c28-21-24-15-11-22-20(26-12-23-14-6-2-3-7-17(14)26)25-19(15)27(21)16-9-10-29-18-8-4-1-5-13(16)18/h1-8,11-12,16H,9-10H2,(H,24,28).
What are the key properties of 2-(benzimidazol-1-yl)-9-(3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one?
2-(benzimidazol-1-yl)-9-(3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one has a molecular weight of 384.40 g/mol, XLogP of 2.83, 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-(3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one is sourced from PubChem (CID 46879422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).