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

C25H32FN3O2 — CID 22386751

IUPAC4-[(4-ethoxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-9-methyl-2,4,9-triazaspiro[5.5]undecan-3-one
SMILESCCOc1ccc(CN2C(=O)NCC3(CCN(C)CC3)C2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C25H32FN3O2/c1-3-31-22-10-6-20(7-11-22)17-29-23(16-19-4-8-21(26)9-5-19)25(18-27-24(29)30)12-14-28(2)15-13-25/h4-11,23H,3,12-18H2,1-2H3,(H,27,30)
InChIKeyFYIGPAUFMHTYIE-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.07
Rot. Bonds6

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

4-[(4-ethoxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-9-methyl-2,4,9-triazaspiro[5.5]undecan-3-one (PubChem CID 22386751) has the molecular formula C25H32FN3O2 and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-[(4-ethoxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-9-methyl-2,4,9-triazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-[(4-ethoxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-9-methyl-2,4,9-triazaspiro[5.5]undecan-3-one
PubChem CID22386751
Molecular FormulaC25H32FN3O2
Molecular Weight425.55 g/mol
Exact Mass425.25
IUPAC Name4-[(4-ethoxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-9-methyl-2,4,9-triazaspiro[5.5]undecan-3-one
SMILESCCOc1ccc(CN2C(=O)NCC3(CCN(C)CC3)C2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C25H32FN3O2/c1-3-31-22-10-6-20(7-11-22)17-29-23(16-19-4-8-21(26)9-5-19)25(18-27-24(29)30)12-14-28(2)15-13-25/h4-11,23H,3,12-18H2,1-2H3,(H,27,30)
InChIKeyFYIGPAUFMHTYIE-UHFFFAOYSA-N
XLogP4.07
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-9-methyl-2,4,9-triazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-[(4-ethoxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-9-methyl-2,4,9-triazaspiro[5.5]undecan-3-one (CID 22386751) is 4-[(4-ethoxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-9-methyl-2,4,9-triazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-[(4-ethoxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-9-methyl-2,4,9-triazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-[(4-ethoxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-9-methyl-2,4,9-triazaspiro[5.5]undecan-3-one is CCOc1ccc(CN2C(=O)NCC3(CCN(C)CC3)C2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(4-ethoxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-9-methyl-2,4,9-triazaspiro[5.5]undecan-3-one?
The InChIKey is FYIGPAUFMHTYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O2/c1-3-31-22-10-6-20(7-11-22)17-29-23(16-19-4-8-21(26)9-5-19)25(18-27-24(29)30)12-14-28(2)15-13-25/h4-11,23H,3,12-18H2,1-2H3,(H,27,30).
What are the key properties of 4-[(4-ethoxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-9-methyl-2,4,9-triazaspiro[5.5]undecan-3-one?
4-[(4-ethoxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-9-methyl-2,4,9-triazaspiro[5.5]undecan-3-one has a molecular weight of 425.55 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-9-methyl-2,4,9-triazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 22386751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).