2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methoxyphenyl)acetamide

C22H23FN4O3 — CID 20962280

IUPAC2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCC3(CC2)N=C(c2ccc(F)cc2)C(=O)N3)cc1
InChIInChI=1S/C22H23FN4O3/c1-30-18-8-6-17(7-9-18)24-19(28)14-27-12-10-22(11-13-27)25-20(21(29)26-22)15-2-4-16(23)5-3-15/h2-9H,10-14H2,1H3,(H,24,28)(H,26,29)
InChIKeyYBDGJTNYUZOIIR-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.18
Rot. Bonds5

About 2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methoxyphenyl)acetamide

2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 20962280) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID20962280
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCC3(CC2)N=C(c2ccc(F)cc2)C(=O)N3)cc1
InChIInChI=1S/C22H23FN4O3/c1-30-18-8-6-17(7-9-18)24-19(28)14-27-12-10-22(11-13-27)25-20(21(29)26-22)15-2-4-16(23)5-3-15/h2-9H,10-14H2,1H3,(H,24,28)(H,26,29)
InChIKeyYBDGJTNYUZOIIR-UHFFFAOYSA-N
XLogP2.18
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methoxyphenyl)acetamide (CID 20962280) is 2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2CCC3(CC2)N=C(c2ccc(F)cc2)C(=O)N3)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is YBDGJTNYUZOIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-30-18-8-6-17(7-9-18)24-19(28)14-27-12-10-22(11-13-27)25-20(21(29)26-22)15-2-4-16(23)5-3-15/h2-9H,10-14H2,1H3,(H,24,28)(H,26,29).
What are the key properties of 2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methoxyphenyl)acetamide?
2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 410.45 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 20962280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).