2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one

C21H14ClFN6O2 — CID 45375954

IUPAC2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccc(Cl)cc43)nc2n1[C@@H]1CCOc2c(F)cccc21
InChIInChI=1S/C21H14ClFN6O2/c22-11-4-5-14-17(8-11)28(10-25-14)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)/t16-/m1/s1
InChIKeyFPMUSEUHKXRVCM-MRXNPFEDSA-N
MW436.83 g/mol
LogP3.62
Rot. Bonds2

About 2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one

2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one (PubChem CID 45375954) has the molecular formula C21H14ClFN6O2 and a molecular weight of 436.83 g/mol. Its IUPAC name is 2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one
PubChem CID45375954
Molecular FormulaC21H14ClFN6O2
Molecular Weight436.83 g/mol
Exact Mass436.09
IUPAC Name2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccc(Cl)cc43)nc2n1[C@@H]1CCOc2c(F)cccc21
InChIInChI=1S/C21H14ClFN6O2/c22-11-4-5-14-17(8-11)28(10-25-14)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)/t16-/m1/s1
InChIKeyFPMUSEUHKXRVCM-MRXNPFEDSA-N
XLogP3.62
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one?
The IUPAC name of 2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one (CID 45375954) is 2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one.
What is the SMILES notation for 2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one?
The canonical SMILES for 2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one is O=c1[nH]c2cnc(-n3cnc4ccc(Cl)cc43)nc2n1[C@@H]1CCOc2c(F)cccc21.
What is the InChIKey of 2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one?
The InChIKey is FPMUSEUHKXRVCM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H14ClFN6O2/c22-11-4-5-14-17(8-11)28(10-25-14)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)/t16-/m1/s1.
What are the key properties of 2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one?
2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one has a molecular weight of 436.83 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chlorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one is sourced from PubChem (CID 45375954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).