2-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one

C21H14F2N6O2 — CID 59726984

IUPAC2-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4cc(F)ccc43)nc2n1C1CCOc2c(F)cccc21
InChIInChI=1S/C21H14F2N6O2/c22-11-4-5-17-14(8-11)25-10-28(17)20-24-9-15-19(27-20)29(21(30)26-15)16-6-7-31-18-12(16)2-1-3-13(18)23/h1-5,8-10,16H,6-7H2,(H,26,30)
InChIKeyDSGVSMYGZGMLEG-UHFFFAOYSA-N
MW420.38 g/mol
LogP3.11
Rot. Bonds2

About 2-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one

2-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one (PubChem CID 59726984) has the molecular formula C21H14F2N6O2 and a molecular weight of 420.38 g/mol. Its IUPAC name is 2-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
PubChem CID59726984
Molecular FormulaC21H14F2N6O2
Molecular Weight420.38 g/mol
Exact Mass420.11
IUPAC Name2-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4cc(F)ccc43)nc2n1C1CCOc2c(F)cccc21
InChIInChI=1S/C21H14F2N6O2/c22-11-4-5-17-14(8-11)25-10-28(17)20-24-9-15-19(27-20)29(21(30)26-15)16-6-7-31-18-12(16)2-1-3-13(18)23/h1-5,8-10,16H,6-7H2,(H,26,30)
InChIKeyDSGVSMYGZGMLEG-UHFFFAOYSA-N
XLogP3.11
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one?
The IUPAC name of 2-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one (CID 59726984) is 2-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one.
What is the SMILES notation for 2-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one?
The canonical SMILES for 2-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one is O=c1[nH]c2cnc(-n3cnc4cc(F)ccc43)nc2n1C1CCOc2c(F)cccc21.
What is the InChIKey of 2-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one?
The InChIKey is DSGVSMYGZGMLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N6O2/c22-11-4-5-17-14(8-11)25-10-28(17)20-24-9-15-19(27-20)29(21(30)26-15)16-6-7-31-18-12(16)2-1-3-13(18)23/h1-5,8-10,16H,6-7H2,(H,26,30).
What are the key properties of 2-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one?
2-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one has a molecular weight of 420.38 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one is sourced from PubChem (CID 59726984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).