2-(6-fluorobenzimidazol-1-yl)-9-[(2S)-2-phenyloxan-4-yl]-7H-purin-8-one

C23H19FN6O2 — CID 70795274

IUPAC2-(6-fluorobenzimidazol-1-yl)-9-[(2S)-2-phenyloxan-4-yl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CCO[C@H](c2ccccc2)C1
InChIInChI=1S/C23H19FN6O2/c24-15-6-7-17-19(10-15)29(13-26-17)22-25-12-18-21(28-22)30(23(31)27-18)16-8-9-32-20(11-16)14-4-2-1-3-5-14/h1-7,10,12-13,16,20H,8-9,11H2,(H,27,31)/t16?,20-/m0/s1
InChIKeyWPMFPFMQCQFTPX-FZCLLLDFSA-N
MW430.44 g/mol
LogP3.69
Rot. Bonds3

About 2-(6-fluorobenzimidazol-1-yl)-9-[(2S)-2-phenyloxan-4-yl]-7H-purin-8-one

2-(6-fluorobenzimidazol-1-yl)-9-[(2S)-2-phenyloxan-4-yl]-7H-purin-8-one (PubChem CID 70795274) has the molecular formula C23H19FN6O2 and a molecular weight of 430.44 g/mol. Its IUPAC name is 2-(6-fluorobenzimidazol-1-yl)-9-[(2S)-2-phenyloxan-4-yl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(6-fluorobenzimidazol-1-yl)-9-[(2S)-2-phenyloxan-4-yl]-7H-purin-8-one
PubChem CID70795274
Molecular FormulaC23H19FN6O2
Molecular Weight430.44 g/mol
Exact Mass430.16
IUPAC Name2-(6-fluorobenzimidazol-1-yl)-9-[(2S)-2-phenyloxan-4-yl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CCO[C@H](c2ccccc2)C1
InChIInChI=1S/C23H19FN6O2/c24-15-6-7-17-19(10-15)29(13-26-17)22-25-12-18-21(28-22)30(23(31)27-18)16-8-9-32-20(11-16)14-4-2-1-3-5-14/h1-7,10,12-13,16,20H,8-9,11H2,(H,27,31)/t16?,20-/m0/s1
InChIKeyWPMFPFMQCQFTPX-FZCLLLDFSA-N
XLogP3.69
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluorobenzimidazol-1-yl)-9-[(2S)-2-phenyloxan-4-yl]-7H-purin-8-one?
The IUPAC name of 2-(6-fluorobenzimidazol-1-yl)-9-[(2S)-2-phenyloxan-4-yl]-7H-purin-8-one (CID 70795274) is 2-(6-fluorobenzimidazol-1-yl)-9-[(2S)-2-phenyloxan-4-yl]-7H-purin-8-one.
What is the SMILES notation for 2-(6-fluorobenzimidazol-1-yl)-9-[(2S)-2-phenyloxan-4-yl]-7H-purin-8-one?
The canonical SMILES for 2-(6-fluorobenzimidazol-1-yl)-9-[(2S)-2-phenyloxan-4-yl]-7H-purin-8-one is O=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CCO[C@H](c2ccccc2)C1.
What is the InChIKey of 2-(6-fluorobenzimidazol-1-yl)-9-[(2S)-2-phenyloxan-4-yl]-7H-purin-8-one?
The InChIKey is WPMFPFMQCQFTPX-FZCLLLDFSA-N. The full InChI is InChI=1S/C23H19FN6O2/c24-15-6-7-17-19(10-15)29(13-26-17)22-25-12-18-21(28-22)30(23(31)27-18)16-8-9-32-20(11-16)14-4-2-1-3-5-14/h1-7,10,12-13,16,20H,8-9,11H2,(H,27,31)/t16?,20-/m0/s1.
What are the key properties of 2-(6-fluorobenzimidazol-1-yl)-9-[(2S)-2-phenyloxan-4-yl]-7H-purin-8-one?
2-(6-fluorobenzimidazol-1-yl)-9-[(2S)-2-phenyloxan-4-yl]-7H-purin-8-one has a molecular weight of 430.44 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluorobenzimidazol-1-yl)-9-[(2S)-2-phenyloxan-4-yl]-7H-purin-8-one is sourced from PubChem (CID 70795274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).