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

C21H22FN3O — CID 53029519

IUPAC8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=NC3(CCN(Cc4ccccc4F)CC3)NC2=O)cc1
InChIInChI=1S/C21H22FN3O/c1-15-6-8-16(9-7-15)19-20(26)24-21(23-19)10-12-25(13-11-21)14-17-4-2-3-5-18(17)22/h2-9H,10-14H2,1H3,(H,24,26)
InChIKeyJNDKGMBTSKINGT-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.05
Rot. Bonds3

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

8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 53029519) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID53029519
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=NC3(CCN(Cc4ccccc4F)CC3)NC2=O)cc1
InChIInChI=1S/C21H22FN3O/c1-15-6-8-16(9-7-15)19-20(26)24-21(23-19)10-12-25(13-11-21)14-17-4-2-3-5-18(17)22/h2-9H,10-14H2,1H3,(H,24,26)
InChIKeyJNDKGMBTSKINGT-UHFFFAOYSA-N
XLogP3.05
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 53029519) is 8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is Cc1ccc(C2=NC3(CCN(Cc4ccccc4F)CC3)NC2=O)cc1.
What is the InChIKey of 8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is JNDKGMBTSKINGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-15-6-8-16(9-7-15)19-20(26)24-21(23-19)10-12-25(13-11-21)14-17-4-2-3-5-18(17)22/h2-9H,10-14H2,1H3,(H,24,26).
What are the key properties of 8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 351.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 53029519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).