3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C25H30FN3O2 — CID 13497176

IUPAC3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C25H30FN3O2/c1-2-28-19-29(22-7-4-3-5-8-22)25(24(28)31)14-17-27(18-15-25)16-6-9-23(30)20-10-12-21(26)13-11-20/h3-5,7-8,10-13H,2,6,9,14-19H2,1H3
InChIKeyPQBVNXQHADVWCG-UHFFFAOYSA-N
MW423.53 g/mol
LogP3.95
Rot. Bonds7

About 3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 13497176) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID13497176
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C25H30FN3O2/c1-2-28-19-29(22-7-4-3-5-8-22)25(24(28)31)14-17-27(18-15-25)16-6-9-23(30)20-10-12-21(26)13-11-20/h3-5,7-8,10-13H,2,6,9,14-19H2,1H3
InChIKeyPQBVNXQHADVWCG-UHFFFAOYSA-N
XLogP3.95
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 13497176) is 3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O.
What is the InChIKey of 3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is PQBVNXQHADVWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-2-28-19-29(22-7-4-3-5-8-22)25(24(28)31)14-17-27(18-15-25)16-6-9-23(30)20-10-12-21(26)13-11-20/h3-5,7-8,10-13H,2,6,9,14-19H2,1H3.
What are the key properties of 3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 423.53 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 13497176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).