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

C21H15FN6O2 — CID 46879546

IUPAC2-(benzimidazol-1-yl)-9-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1[C@H]1CCOc2c(F)cccc21
InChIInChI=1S/C21H15FN6O2/c22-13-5-3-4-12-16(8-9-30-18(12)13)28-19-15(25-21(28)29)10-23-20(26-19)27-11-24-14-6-1-2-7-17(14)27/h1-7,10-11,16H,8-9H2,(H,25,29)/t16-/m0/s1
InChIKeyHADOQYZZUATJAT-INIZCTEOSA-N
MW402.39 g/mol
LogP2.97
Rot. Bonds2

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

2-(benzimidazol-1-yl)-9-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one (PubChem CID 46879546) has the molecular formula C21H15FN6O2 and a molecular weight of 402.39 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-9-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-9-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one
PubChem CID46879546
Molecular FormulaC21H15FN6O2
Molecular Weight402.39 g/mol
Exact Mass402.12
IUPAC Name2-(benzimidazol-1-yl)-9-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1[C@H]1CCOc2c(F)cccc21
InChIInChI=1S/C21H15FN6O2/c22-13-5-3-4-12-16(8-9-30-18(12)13)28-19-15(25-21(28)29)10-23-20(26-19)27-11-24-14-6-1-2-7-17(14)27/h1-7,10-11,16H,8-9H2,(H,25,29)/t16-/m0/s1
InChIKeyHADOQYZZUATJAT-INIZCTEOSA-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-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one?
The IUPAC name of 2-(benzimidazol-1-yl)-9-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one (CID 46879546) is 2-(benzimidazol-1-yl)-9-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one.
What is the SMILES notation for 2-(benzimidazol-1-yl)-9-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one?
The canonical SMILES for 2-(benzimidazol-1-yl)-9-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one is O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1[C@H]1CCOc2c(F)cccc21.
What is the InChIKey of 2-(benzimidazol-1-yl)-9-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one?
The InChIKey is HADOQYZZUATJAT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H15FN6O2/c22-13-5-3-4-12-16(8-9-30-18(12)13)28-19-15(25-21(28)29)10-23-20(26-19)27-11-24-14-6-1-2-7-17(14)27/h1-7,10-11,16H,8-9H2,(H,25,29)/t16-/m0/s1.
What are the key properties of 2-(benzimidazol-1-yl)-9-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one?
2-(benzimidazol-1-yl)-9-[(4S)-8-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-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one is sourced from PubChem (CID 46879546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).