1-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-oxa-7-azaspiro[3.5]nonan-7-yl]pent-4-en-1-one

C18H28F2N2O2 — CID 155853240

IUPAC1-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-oxa-7-azaspiro[3.5]nonan-7-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCC2(CC1)CC(CN1CCC(F)(F)CC1)O2
InChIInChI=1S/C18H28F2N2O2/c1-2-3-4-16(23)22-11-5-17(6-12-22)13-15(24-17)14-21-9-7-18(19,20)8-10-21/h2,15H,1,3-14H2
InChIKeyOEYJWLLOHSZXIR-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.83
Rot. Bonds5

About 1-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-oxa-7-azaspiro[3.5]nonan-7-yl]pent-4-en-1-one

1-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-oxa-7-azaspiro[3.5]nonan-7-yl]pent-4-en-1-one (PubChem CID 155853240) has the molecular formula C18H28F2N2O2 and a molecular weight of 342.43 g/mol. Its IUPAC name is 1-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-oxa-7-azaspiro[3.5]nonan-7-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-oxa-7-azaspiro[3.5]nonan-7-yl]pent-4-en-1-one
PubChem CID155853240
Molecular FormulaC18H28F2N2O2
Molecular Weight342.43 g/mol
Exact Mass342.21
IUPAC Name1-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-oxa-7-azaspiro[3.5]nonan-7-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCC2(CC1)CC(CN1CCC(F)(F)CC1)O2
InChIInChI=1S/C18H28F2N2O2/c1-2-3-4-16(23)22-11-5-17(6-12-22)13-15(24-17)14-21-9-7-18(19,20)8-10-21/h2,15H,1,3-14H2
InChIKeyOEYJWLLOHSZXIR-UHFFFAOYSA-N
XLogP2.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-oxa-7-azaspiro[3.5]nonan-7-yl]pent-4-en-1-one?
The IUPAC name of 1-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-oxa-7-azaspiro[3.5]nonan-7-yl]pent-4-en-1-one (CID 155853240) is 1-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-oxa-7-azaspiro[3.5]nonan-7-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-oxa-7-azaspiro[3.5]nonan-7-yl]pent-4-en-1-one?
The canonical SMILES for 1-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-oxa-7-azaspiro[3.5]nonan-7-yl]pent-4-en-1-one is C=CCCC(=O)N1CCC2(CC1)CC(CN1CCC(F)(F)CC1)O2.
What is the InChIKey of 1-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-oxa-7-azaspiro[3.5]nonan-7-yl]pent-4-en-1-one?
The InChIKey is OEYJWLLOHSZXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N2O2/c1-2-3-4-16(23)22-11-5-17(6-12-22)13-15(24-17)14-21-9-7-18(19,20)8-10-21/h2,15H,1,3-14H2.
What are the key properties of 1-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-oxa-7-azaspiro[3.5]nonan-7-yl]pent-4-en-1-one?
1-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-oxa-7-azaspiro[3.5]nonan-7-yl]pent-4-en-1-one has a molecular weight of 342.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-oxa-7-azaspiro[3.5]nonan-7-yl]pent-4-en-1-one is sourced from PubChem (CID 155853240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).