2-(2-chlorophenyl)-7-(6-fluoroisoquinolin-4-yl)-5,7-diazaspiro[3.4]octane-6,8-dione

C21H15ClFN3O2 — CID 166098596

IUPAC2-(2-chlorophenyl)-7-(6-fluoroisoquinolin-4-yl)-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESO=C1NC2(CC(c3ccccc3Cl)C2)C(=O)N1c1cncc2ccc(F)cc12
InChIInChI=1S/C21H15ClFN3O2/c22-17-4-2-1-3-15(17)13-8-21(9-13)19(27)26(20(28)25-21)18-11-24-10-12-5-6-14(23)7-16(12)18/h1-7,10-11,13H,8-9H2,(H,25,28)
InChIKeyAHGJVOKEBIFUMJ-UHFFFAOYSA-N
MW395.82 g/mol
LogP4.40
Rot. Bonds2

About 2-(2-chlorophenyl)-7-(6-fluoroisoquinolin-4-yl)-5,7-diazaspiro[3.4]octane-6,8-dione

2-(2-chlorophenyl)-7-(6-fluoroisoquinolin-4-yl)-5,7-diazaspiro[3.4]octane-6,8-dione (PubChem CID 166098596) has the molecular formula C21H15ClFN3O2 and a molecular weight of 395.82 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-7-(6-fluoroisoquinolin-4-yl)-5,7-diazaspiro[3.4]octane-6,8-dione.

Molecular Properties

Compound Name2-(2-chlorophenyl)-7-(6-fluoroisoquinolin-4-yl)-5,7-diazaspiro[3.4]octane-6,8-dione
PubChem CID166098596
Molecular FormulaC21H15ClFN3O2
Molecular Weight395.82 g/mol
Exact Mass395.08
IUPAC Name2-(2-chlorophenyl)-7-(6-fluoroisoquinolin-4-yl)-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESO=C1NC2(CC(c3ccccc3Cl)C2)C(=O)N1c1cncc2ccc(F)cc12
InChIInChI=1S/C21H15ClFN3O2/c22-17-4-2-1-3-15(17)13-8-21(9-13)19(27)26(20(28)25-21)18-11-24-10-12-5-6-14(23)7-16(12)18/h1-7,10-11,13H,8-9H2,(H,25,28)
InChIKeyAHGJVOKEBIFUMJ-UHFFFAOYSA-N
XLogP4.40
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-7-(6-fluoroisoquinolin-4-yl)-5,7-diazaspiro[3.4]octane-6,8-dione?
The IUPAC name of 2-(2-chlorophenyl)-7-(6-fluoroisoquinolin-4-yl)-5,7-diazaspiro[3.4]octane-6,8-dione (CID 166098596) is 2-(2-chlorophenyl)-7-(6-fluoroisoquinolin-4-yl)-5,7-diazaspiro[3.4]octane-6,8-dione.
What is the SMILES notation for 2-(2-chlorophenyl)-7-(6-fluoroisoquinolin-4-yl)-5,7-diazaspiro[3.4]octane-6,8-dione?
The canonical SMILES for 2-(2-chlorophenyl)-7-(6-fluoroisoquinolin-4-yl)-5,7-diazaspiro[3.4]octane-6,8-dione is O=C1NC2(CC(c3ccccc3Cl)C2)C(=O)N1c1cncc2ccc(F)cc12.
What is the InChIKey of 2-(2-chlorophenyl)-7-(6-fluoroisoquinolin-4-yl)-5,7-diazaspiro[3.4]octane-6,8-dione?
The InChIKey is AHGJVOKEBIFUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O2/c22-17-4-2-1-3-15(17)13-8-21(9-13)19(27)26(20(28)25-21)18-11-24-10-12-5-6-14(23)7-16(12)18/h1-7,10-11,13H,8-9H2,(H,25,28).
What are the key properties of 2-(2-chlorophenyl)-7-(6-fluoroisoquinolin-4-yl)-5,7-diazaspiro[3.4]octane-6,8-dione?
2-(2-chlorophenyl)-7-(6-fluoroisoquinolin-4-yl)-5,7-diazaspiro[3.4]octane-6,8-dione has a molecular weight of 395.82 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-7-(6-fluoroisoquinolin-4-yl)-5,7-diazaspiro[3.4]octane-6,8-dione is sourced from PubChem (CID 166098596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).