2-(6,7-didehydrobenzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one

C23H18N6O2 — CID 143947810

IUPAC2-(6,7-didehydrobenzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one
SMILESO=c1[nH]c2c(-c3ccccc3)nc(-n3cnc4ccc#cc43)nc2n1C1CCOCC1
InChIInChI=1S/C23H18N6O2/c30-23-26-20-19(15-6-2-1-3-7-15)25-22(28-14-24-17-8-4-5-9-18(17)28)27-21(20)29(23)16-10-12-31-13-11-16/h1-4,6-8,14,16H,10-13H2,(H,26,30)
InChIKeyBEJTWWPVKNDPCI-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.08
Rot. Bonds3

About 2-(6,7-didehydrobenzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one

2-(6,7-didehydrobenzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one (PubChem CID 143947810) has the molecular formula C23H18N6O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 2-(6,7-didehydrobenzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one.

Molecular Properties

Compound Name2-(6,7-didehydrobenzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one
PubChem CID143947810
Molecular FormulaC23H18N6O2
Molecular Weight410.44 g/mol
Exact Mass410.15
IUPAC Name2-(6,7-didehydrobenzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one
SMILESO=c1[nH]c2c(-c3ccccc3)nc(-n3cnc4ccc#cc43)nc2n1C1CCOCC1
InChIInChI=1S/C23H18N6O2/c30-23-26-20-19(15-6-2-1-3-7-15)25-22(28-14-24-17-8-4-5-9-18(17)28)27-21(20)29(23)16-10-12-31-13-11-16/h1-4,6-8,14,16H,10-13H2,(H,26,30)
InChIKeyBEJTWWPVKNDPCI-UHFFFAOYSA-N
XLogP3.08
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-didehydrobenzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one?
The IUPAC name of 2-(6,7-didehydrobenzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one (CID 143947810) is 2-(6,7-didehydrobenzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one.
What is the SMILES notation for 2-(6,7-didehydrobenzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one?
The canonical SMILES for 2-(6,7-didehydrobenzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one is O=c1[nH]c2c(-c3ccccc3)nc(-n3cnc4ccc#cc43)nc2n1C1CCOCC1.
What is the InChIKey of 2-(6,7-didehydrobenzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one?
The InChIKey is BEJTWWPVKNDPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2/c30-23-26-20-19(15-6-2-1-3-7-15)25-22(28-14-24-17-8-4-5-9-18(17)28)27-21(20)29(23)16-10-12-31-13-11-16/h1-4,6-8,14,16H,10-13H2,(H,26,30).
What are the key properties of 2-(6,7-didehydrobenzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one?
2-(6,7-didehydrobenzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one has a molecular weight of 410.44 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-didehydrobenzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one is sourced from PubChem (CID 143947810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).