9-ethyl-5-[(4-fluorophenyl)methyl]-4-[[4-(2-methylpropoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one

C28H38FN3O2 — CID 22386721

IUPAC9-ethyl-5-[(4-fluorophenyl)methyl]-4-[[4-(2-methylpropoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one
SMILESCCN1CCC2(CC1)CNC(=O)N(Cc1ccc(OCC(C)C)cc1)C2Cc1ccc(F)cc1
InChIInChI=1S/C28H38FN3O2/c1-4-31-15-13-28(14-16-31)20-30-27(33)32(26(28)17-22-5-9-24(29)10-6-22)18-23-7-11-25(12-8-23)34-19-21(2)3/h5-12,21,26H,4,13-20H2,1-3H3,(H,30,33)
InChIKeyDYGJANWDWUECAS-UHFFFAOYSA-N
MW467.63 g/mol
LogP5.10
Rot. Bonds8

About 9-ethyl-5-[(4-fluorophenyl)methyl]-4-[[4-(2-methylpropoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one

9-ethyl-5-[(4-fluorophenyl)methyl]-4-[[4-(2-methylpropoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one (PubChem CID 22386721) has the molecular formula C28H38FN3O2 and a molecular weight of 467.63 g/mol. Its IUPAC name is 9-ethyl-5-[(4-fluorophenyl)methyl]-4-[[4-(2-methylpropoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-ethyl-5-[(4-fluorophenyl)methyl]-4-[[4-(2-methylpropoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one
PubChem CID22386721
Molecular FormulaC28H38FN3O2
Molecular Weight467.63 g/mol
Exact Mass467.29
IUPAC Name9-ethyl-5-[(4-fluorophenyl)methyl]-4-[[4-(2-methylpropoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one
SMILESCCN1CCC2(CC1)CNC(=O)N(Cc1ccc(OCC(C)C)cc1)C2Cc1ccc(F)cc1
InChIInChI=1S/C28H38FN3O2/c1-4-31-15-13-28(14-16-31)20-30-27(33)32(26(28)17-22-5-9-24(29)10-6-22)18-23-7-11-25(12-8-23)34-19-21(2)3/h5-12,21,26H,4,13-20H2,1-3H3,(H,30,33)
InChIKeyDYGJANWDWUECAS-UHFFFAOYSA-N
XLogP5.10
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-5-[(4-fluorophenyl)methyl]-4-[[4-(2-methylpropoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-ethyl-5-[(4-fluorophenyl)methyl]-4-[[4-(2-methylpropoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one (CID 22386721) is 9-ethyl-5-[(4-fluorophenyl)methyl]-4-[[4-(2-methylpropoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-ethyl-5-[(4-fluorophenyl)methyl]-4-[[4-(2-methylpropoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-ethyl-5-[(4-fluorophenyl)methyl]-4-[[4-(2-methylpropoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one is CCN1CCC2(CC1)CNC(=O)N(Cc1ccc(OCC(C)C)cc1)C2Cc1ccc(F)cc1.
What is the InChIKey of 9-ethyl-5-[(4-fluorophenyl)methyl]-4-[[4-(2-methylpropoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one?
The InChIKey is DYGJANWDWUECAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O2/c1-4-31-15-13-28(14-16-31)20-30-27(33)32(26(28)17-22-5-9-24(29)10-6-22)18-23-7-11-25(12-8-23)34-19-21(2)3/h5-12,21,26H,4,13-20H2,1-3H3,(H,30,33).
What are the key properties of 9-ethyl-5-[(4-fluorophenyl)methyl]-4-[[4-(2-methylpropoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one?
9-ethyl-5-[(4-fluorophenyl)methyl]-4-[[4-(2-methylpropoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one has a molecular weight of 467.63 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-5-[(4-fluorophenyl)methyl]-4-[[4-(2-methylpropoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 22386721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).