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

C21H22FN3O — CID 20962355

IUPAC3-(3-fluorophenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(CN2CCC3(CC2)N=C(c2cccc(F)c2)C(=O)N3)cc1
InChIInChI=1S/C21H22FN3O/c1-15-5-7-16(8-6-15)14-25-11-9-21(10-12-25)23-19(20(26)24-21)17-3-2-4-18(22)13-17/h2-8,13H,9-12,14H2,1H3,(H,24,26)
InChIKeyXMRBXAZOUADERC-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.05
Rot. Bonds3

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

3-(3-fluorophenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 20962355) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID20962355
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name3-(3-fluorophenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(CN2CCC3(CC2)N=C(c2cccc(F)c2)C(=O)N3)cc1
InChIInChI=1S/C21H22FN3O/c1-15-5-7-16(8-6-15)14-25-11-9-21(10-12-25)23-19(20(26)24-21)17-3-2-4-18(22)13-17/h2-8,13H,9-12,14H2,1H3,(H,24,26)
InChIKeyXMRBXAZOUADERC-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 3-(3-fluorophenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(3-fluorophenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 20962355) is 3-(3-fluorophenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(3-fluorophenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(3-fluorophenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one is Cc1ccc(CN2CCC3(CC2)N=C(c2cccc(F)c2)C(=O)N3)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is XMRBXAZOUADERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-15-5-7-16(8-6-15)14-25-11-9-21(10-12-25)23-19(20(26)24-21)17-3-2-4-18(22)13-17/h2-8,13H,9-12,14H2,1H3,(H,24,26).
What are the key properties of 3-(3-fluorophenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
3-(3-fluorophenyl)-8-[(4-methylphenyl)methyl]-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 3-(3-fluorophenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 20962355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).