4'-[2-(2-chloro-4-fluorophenyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one

C24H18ClFN4O2 — CID 10095211

IUPAC4'-[2-(2-chloro-4-fluorophenyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
SMILESO=C1OC2(CCC(c3nc4nc(-c5ccc(F)cc5Cl)ncc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C24H18ClFN4O2/c25-18-11-14(26)5-6-16(18)21-27-12-19-22(30-21)29-20(28-19)13-7-9-24(10-8-13)17-4-2-1-3-15(17)23(31)32-24/h1-6,11-13H,7-10H2,(H,27,28,29,30)
InChIKeyLDNWSSDAKBBZCC-UHFFFAOYSA-N
MW448.89 g/mol
LogP5.54
Rot. Bonds2

About 4'-[2-(2-chloro-4-fluorophenyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one

4'-[2-(2-chloro-4-fluorophenyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one (PubChem CID 10095211) has the molecular formula C24H18ClFN4O2 and a molecular weight of 448.89 g/mol. Its IUPAC name is 4'-[2-(2-chloro-4-fluorophenyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name4'-[2-(2-chloro-4-fluorophenyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
PubChem CID10095211
Molecular FormulaC24H18ClFN4O2
Molecular Weight448.89 g/mol
Exact Mass448.11
IUPAC Name4'-[2-(2-chloro-4-fluorophenyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
SMILESO=C1OC2(CCC(c3nc4nc(-c5ccc(F)cc5Cl)ncc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C24H18ClFN4O2/c25-18-11-14(26)5-6-16(18)21-27-12-19-22(30-21)29-20(28-19)13-7-9-24(10-8-13)17-4-2-1-3-15(17)23(31)32-24/h1-6,11-13H,7-10H2,(H,27,28,29,30)
InChIKeyLDNWSSDAKBBZCC-UHFFFAOYSA-N
XLogP5.54
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.89
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4'-[2-(2-chloro-4-fluorophenyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The IUPAC name of 4'-[2-(2-chloro-4-fluorophenyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one (CID 10095211) is 4'-[2-(2-chloro-4-fluorophenyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one.
What is the SMILES notation for 4'-[2-(2-chloro-4-fluorophenyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The canonical SMILES for 4'-[2-(2-chloro-4-fluorophenyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one is O=C1OC2(CCC(c3nc4nc(-c5ccc(F)cc5Cl)ncc4[nH]3)CC2)c2ccccc21.
What is the InChIKey of 4'-[2-(2-chloro-4-fluorophenyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The InChIKey is LDNWSSDAKBBZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O2/c25-18-11-14(26)5-6-16(18)21-27-12-19-22(30-21)29-20(28-19)13-7-9-24(10-8-13)17-4-2-1-3-15(17)23(31)32-24/h1-6,11-13H,7-10H2,(H,27,28,29,30).
What are the key properties of 4'-[2-(2-chloro-4-fluorophenyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
4'-[2-(2-chloro-4-fluorophenyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one has a molecular weight of 448.89 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[2-(2-chloro-4-fluorophenyl)-7H-purin-8-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one is sourced from PubChem (CID 10095211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).