8-[2-(4-fluorophenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

C22H22FN3O2 — CID 20911531

IUPAC8-[2-(4-fluorophenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=NC3(CCN(C(=O)Cc4ccc(F)cc4)CC3)NC2=O)cc1
InChIInChI=1S/C22H22FN3O2/c1-15-2-6-17(7-3-15)20-21(28)25-22(24-20)10-12-26(13-11-22)19(27)14-16-4-8-18(23)9-5-16/h2-9H,10-14H2,1H3,(H,25,28)
InChIKeyMGYOIBYSFDGPNM-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.61
Rot. Bonds3

About 8-[2-(4-fluorophenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

8-[2-(4-fluorophenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 20911531) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 8-[2-(4-fluorophenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-[2-(4-fluorophenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID20911531
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name8-[2-(4-fluorophenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=NC3(CCN(C(=O)Cc4ccc(F)cc4)CC3)NC2=O)cc1
InChIInChI=1S/C22H22FN3O2/c1-15-2-6-17(7-3-15)20-21(28)25-22(24-20)10-12-26(13-11-22)19(27)14-16-4-8-18(23)9-5-16/h2-9H,10-14H2,1H3,(H,25,28)
InChIKeyMGYOIBYSFDGPNM-UHFFFAOYSA-N
XLogP2.61
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-fluorophenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-[2-(4-fluorophenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 20911531) is 8-[2-(4-fluorophenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-[2-(4-fluorophenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-[2-(4-fluorophenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is Cc1ccc(C2=NC3(CCN(C(=O)Cc4ccc(F)cc4)CC3)NC2=O)cc1.
What is the InChIKey of 8-[2-(4-fluorophenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is MGYOIBYSFDGPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-15-2-6-17(7-3-15)20-21(28)25-22(24-20)10-12-26(13-11-22)19(27)14-16-4-8-18(23)9-5-16/h2-9H,10-14H2,1H3,(H,25,28).
What are the key properties of 8-[2-(4-fluorophenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
8-[2-(4-fluorophenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 379.44 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-fluorophenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 20911531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).