4'-[2-(4-fluorophenyl)-7H-purin-8-yl]spiro[5H-furo[3,4-c]pyridine-3,1'-cyclohexane]-1,4-dione

C23H18FN5O3 — CID 10002840

IUPAC4'-[2-(4-fluorophenyl)-7H-purin-8-yl]spiro[5H-furo[3,4-c]pyridine-3,1'-cyclohexane]-1,4-dione
SMILESO=C1OC2(CCC(c3nc4nc(-c5ccc(F)cc5)ncc4[nH]3)CC2)c2c1cc[nH]c2=O
InChIInChI=1S/C23H18FN5O3/c24-14-3-1-12(2-4-14)18-26-11-16-20(28-18)29-19(27-16)13-5-8-23(9-6-13)17-15(22(31)32-23)7-10-25-21(17)30/h1-4,7,10-11,13H,5-6,8-9H2,(H,25,30)(H,26,27,28,29)
InChIKeyNKUKBZQHLSACMD-UHFFFAOYSA-N
MW431.43 g/mol
LogP3.57
Rot. Bonds2

About 4'-[2-(4-fluorophenyl)-7H-purin-8-yl]spiro[5H-furo[3,4-c]pyridine-3,1'-cyclohexane]-1,4-dione

4'-[2-(4-fluorophenyl)-7H-purin-8-yl]spiro[5H-furo[3,4-c]pyridine-3,1'-cyclohexane]-1,4-dione (PubChem CID 10002840) has the molecular formula C23H18FN5O3 and a molecular weight of 431.43 g/mol. Its IUPAC name is 4'-[2-(4-fluorophenyl)-7H-purin-8-yl]spiro[5H-furo[3,4-c]pyridine-3,1'-cyclohexane]-1,4-dione.

Molecular Properties

Compound Name4'-[2-(4-fluorophenyl)-7H-purin-8-yl]spiro[5H-furo[3,4-c]pyridine-3,1'-cyclohexane]-1,4-dione
PubChem CID10002840
Molecular FormulaC23H18FN5O3
Molecular Weight431.43 g/mol
Exact Mass431.14
IUPAC Name4'-[2-(4-fluorophenyl)-7H-purin-8-yl]spiro[5H-furo[3,4-c]pyridine-3,1'-cyclohexane]-1,4-dione
SMILESO=C1OC2(CCC(c3nc4nc(-c5ccc(F)cc5)ncc4[nH]3)CC2)c2c1cc[nH]c2=O
InChIInChI=1S/C23H18FN5O3/c24-14-3-1-12(2-4-14)18-26-11-16-20(28-18)29-19(27-16)13-5-8-23(9-6-13)17-15(22(31)32-23)7-10-25-21(17)30/h1-4,7,10-11,13H,5-6,8-9H2,(H,25,30)(H,26,27,28,29)
InChIKeyNKUKBZQHLSACMD-UHFFFAOYSA-N
XLogP3.57
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4'-[2-(4-fluorophenyl)-7H-purin-8-yl]spiro[5H-furo[3,4-c]pyridine-3,1'-cyclohexane]-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4'-[2-(4-fluorophenyl)-7H-purin-8-yl]spiro[5H-furo[3,4-c]pyridine-3,1'-cyclohexane]-1,4-dione?
The IUPAC name of 4'-[2-(4-fluorophenyl)-7H-purin-8-yl]spiro[5H-furo[3,4-c]pyridine-3,1'-cyclohexane]-1,4-dione (CID 10002840) is 4'-[2-(4-fluorophenyl)-7H-purin-8-yl]spiro[5H-furo[3,4-c]pyridine-3,1'-cyclohexane]-1,4-dione.
What is the SMILES notation for 4'-[2-(4-fluorophenyl)-7H-purin-8-yl]spiro[5H-furo[3,4-c]pyridine-3,1'-cyclohexane]-1,4-dione?
The canonical SMILES for 4'-[2-(4-fluorophenyl)-7H-purin-8-yl]spiro[5H-furo[3,4-c]pyridine-3,1'-cyclohexane]-1,4-dione is O=C1OC2(CCC(c3nc4nc(-c5ccc(F)cc5)ncc4[nH]3)CC2)c2c1cc[nH]c2=O.
What is the InChIKey of 4'-[2-(4-fluorophenyl)-7H-purin-8-yl]spiro[5H-furo[3,4-c]pyridine-3,1'-cyclohexane]-1,4-dione?
The InChIKey is NKUKBZQHLSACMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O3/c24-14-3-1-12(2-4-14)18-26-11-16-20(28-18)29-19(27-16)13-5-8-23(9-6-13)17-15(22(31)32-23)7-10-25-21(17)30/h1-4,7,10-11,13H,5-6,8-9H2,(H,25,30)(H,26,27,28,29).
What are the key properties of 4'-[2-(4-fluorophenyl)-7H-purin-8-yl]spiro[5H-furo[3,4-c]pyridine-3,1'-cyclohexane]-1,4-dione?
4'-[2-(4-fluorophenyl)-7H-purin-8-yl]spiro[5H-furo[3,4-c]pyridine-3,1'-cyclohexane]-1,4-dione has a molecular weight of 431.43 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[2-(4-fluorophenyl)-7H-purin-8-yl]spiro[5H-furo[3,4-c]pyridine-3,1'-cyclohexane]-1,4-dione is sourced from PubChem (CID 10002840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).