4-(4-fluorobutyl)-10-(2-methoxyethyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C17H32FN3O2 — CID 70777697

IUPAC4-(4-fluorobutyl)-10-(2-methoxyethyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCOCCN1CCC2(CCC1=O)CN(CCCCF)CCN2C
InChIInChI=1S/C17H32FN3O2/c1-19-11-12-20(9-4-3-8-18)15-17(19)6-5-16(22)21(10-7-17)13-14-23-2/h3-15H2,1-2H3
InChIKeyBVQVOWFOAYZANG-UHFFFAOYSA-N
MW329.46 g/mol
LogP1.38
Rot. Bonds7

About 4-(4-fluorobutyl)-10-(2-methoxyethyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

4-(4-fluorobutyl)-10-(2-methoxyethyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 70777697) has the molecular formula C17H32FN3O2 and a molecular weight of 329.46 g/mol. Its IUPAC name is 4-(4-fluorobutyl)-10-(2-methoxyethyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name4-(4-fluorobutyl)-10-(2-methoxyethyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID70777697
Molecular FormulaC17H32FN3O2
Molecular Weight329.46 g/mol
Exact Mass329.25
IUPAC Name4-(4-fluorobutyl)-10-(2-methoxyethyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCOCCN1CCC2(CCC1=O)CN(CCCCF)CCN2C
InChIInChI=1S/C17H32FN3O2/c1-19-11-12-20(9-4-3-8-18)15-17(19)6-5-16(22)21(10-7-17)13-14-23-2/h3-15H2,1-2H3
InChIKeyBVQVOWFOAYZANG-UHFFFAOYSA-N
XLogP1.38
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorobutyl)-10-(2-methoxyethyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 4-(4-fluorobutyl)-10-(2-methoxyethyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 70777697) is 4-(4-fluorobutyl)-10-(2-methoxyethyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 4-(4-fluorobutyl)-10-(2-methoxyethyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 4-(4-fluorobutyl)-10-(2-methoxyethyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is COCCN1CCC2(CCC1=O)CN(CCCCF)CCN2C.
What is the InChIKey of 4-(4-fluorobutyl)-10-(2-methoxyethyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is BVQVOWFOAYZANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32FN3O2/c1-19-11-12-20(9-4-3-8-18)15-17(19)6-5-16(22)21(10-7-17)13-14-23-2/h3-15H2,1-2H3.
What are the key properties of 4-(4-fluorobutyl)-10-(2-methoxyethyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
4-(4-fluorobutyl)-10-(2-methoxyethyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 329.46 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobutyl)-10-(2-methoxyethyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 70777697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).