8-(2-aminoethyl)-1-(3,4-difluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one

C15H20F2N4O — CID 46939133

IUPAC8-(2-aminoethyl)-1-(3,4-difluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESNCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1
InChIInChI=1S/C15H20F2N4O/c16-12-2-1-11(9-13(12)17)21-10-19-14(22)15(21)3-6-20(7-4-15)8-5-18/h1-2,9H,3-8,10,18H2,(H,19,22)
InChIKeyJMPYXQFTJICDSP-UHFFFAOYSA-N
MW310.35 g/mol
LogP0.65
Rot. Bonds3

About 8-(2-aminoethyl)-1-(3,4-difluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one

8-(2-aminoethyl)-1-(3,4-difluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 46939133) has the molecular formula C15H20F2N4O and a molecular weight of 310.35 g/mol. Its IUPAC name is 8-(2-aminoethyl)-1-(3,4-difluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-(2-aminoethyl)-1-(3,4-difluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID46939133
Molecular FormulaC15H20F2N4O
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Name8-(2-aminoethyl)-1-(3,4-difluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESNCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1
InChIInChI=1S/C15H20F2N4O/c16-12-2-1-11(9-13(12)17)21-10-19-14(22)15(21)3-6-20(7-4-15)8-5-18/h1-2,9H,3-8,10,18H2,(H,19,22)
InChIKeyJMPYXQFTJICDSP-UHFFFAOYSA-N
XLogP0.65
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethyl)-1-(3,4-difluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-(2-aminoethyl)-1-(3,4-difluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 46939133) is 8-(2-aminoethyl)-1-(3,4-difluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-(2-aminoethyl)-1-(3,4-difluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-(2-aminoethyl)-1-(3,4-difluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one is NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1.
What is the InChIKey of 8-(2-aminoethyl)-1-(3,4-difluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is JMPYXQFTJICDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N4O/c16-12-2-1-11(9-13(12)17)21-10-19-14(22)15(21)3-6-20(7-4-15)8-5-18/h1-2,9H,3-8,10,18H2,(H,19,22).
What are the key properties of 8-(2-aminoethyl)-1-(3,4-difluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
8-(2-aminoethyl)-1-(3,4-difluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 310.35 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminoethyl)-1-(3,4-difluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 46939133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).