5-(3,4-difluorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one

C16H20F2N2O — CID 83246226

IUPAC5-(3,4-difluorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one
SMILESCCCCCN1C(=O)C2(CC2)NC1c1ccc(F)c(F)c1
InChIInChI=1S/C16H20F2N2O/c1-2-3-4-9-20-14(19-16(7-8-16)15(20)21)11-5-6-12(17)13(18)10-11/h5-6,10,14,19H,2-4,7-9H2,1H3
InChIKeyKTNLOIGMVKOUMM-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.12
Rot. Bonds5

About 5-(3,4-difluorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one

5-(3,4-difluorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one (PubChem CID 83246226) has the molecular formula C16H20F2N2O and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one
PubChem CID83246226
Molecular FormulaC16H20F2N2O
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name5-(3,4-difluorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one
SMILESCCCCCN1C(=O)C2(CC2)NC1c1ccc(F)c(F)c1
InChIInChI=1S/C16H20F2N2O/c1-2-3-4-9-20-14(19-16(7-8-16)15(20)21)11-5-6-12(17)13(18)10-11/h5-6,10,14,19H,2-4,7-9H2,1H3
InChIKeyKTNLOIGMVKOUMM-UHFFFAOYSA-N
XLogP3.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-(3,4-difluorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one?
The IUPAC name of 5-(3,4-difluorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one (CID 83246226) is 5-(3,4-difluorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one.
What is the SMILES notation for 5-(3,4-difluorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one?
The canonical SMILES for 5-(3,4-difluorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one is CCCCCN1C(=O)C2(CC2)NC1c1ccc(F)c(F)c1.
What is the InChIKey of 5-(3,4-difluorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one?
The InChIKey is KTNLOIGMVKOUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O/c1-2-3-4-9-20-14(19-16(7-8-16)15(20)21)11-5-6-12(17)13(18)10-11/h5-6,10,14,19H,2-4,7-9H2,1H3.
What are the key properties of 5-(3,4-difluorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one?
5-(3,4-difluorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one has a molecular weight of 294.35 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-6-pentyl-4,6-diazaspiro[2.4]heptan-7-one is sourced from PubChem (CID 83246226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).