4-(3,5-difluorobenzoyl)-N-(2-methoxyethyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide

C20H26F2N2O4 — CID 71830358

IUPAC4-(3,5-difluorobenzoyl)-N-(2-methoxyethyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
SMILESCOCCNC(=O)C1COC2(CCC(C)CC2)N1C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C20H26F2N2O4/c1-13-3-5-20(6-4-13)24(17(12-28-20)18(25)23-7-8-27-2)19(26)14-9-15(21)11-16(22)10-14/h9-11,13,17H,3-8,12H2,1-2H3,(H,23,25)
InChIKeyRSKIJOIFBHXSMS-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.47
Rot. Bonds5

About 4-(3,5-difluorobenzoyl)-N-(2-methoxyethyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide

4-(3,5-difluorobenzoyl)-N-(2-methoxyethyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (PubChem CID 71830358) has the molecular formula C20H26F2N2O4 and a molecular weight of 396.43 g/mol. Its IUPAC name is 4-(3,5-difluorobenzoyl)-N-(2-methoxyethyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name4-(3,5-difluorobenzoyl)-N-(2-methoxyethyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
PubChem CID71830358
Molecular FormulaC20H26F2N2O4
Molecular Weight396.43 g/mol
Exact Mass396.19
IUPAC Name4-(3,5-difluorobenzoyl)-N-(2-methoxyethyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
SMILESCOCCNC(=O)C1COC2(CCC(C)CC2)N1C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C20H26F2N2O4/c1-13-3-5-20(6-4-13)24(17(12-28-20)18(25)23-7-8-27-2)19(26)14-9-15(21)11-16(22)10-14/h9-11,13,17H,3-8,12H2,1-2H3,(H,23,25)
InChIKeyRSKIJOIFBHXSMS-UHFFFAOYSA-N
XLogP2.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
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-(3,5-difluorobenzoyl)-N-(2-methoxyethyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of 4-(3,5-difluorobenzoyl)-N-(2-methoxyethyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (CID 71830358) is 4-(3,5-difluorobenzoyl)-N-(2-methoxyethyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for 4-(3,5-difluorobenzoyl)-N-(2-methoxyethyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for 4-(3,5-difluorobenzoyl)-N-(2-methoxyethyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide is COCCNC(=O)C1COC2(CCC(C)CC2)N1C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 4-(3,5-difluorobenzoyl)-N-(2-methoxyethyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is RSKIJOIFBHXSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N2O4/c1-13-3-5-20(6-4-13)24(17(12-28-20)18(25)23-7-8-27-2)19(26)14-9-15(21)11-16(22)10-14/h9-11,13,17H,3-8,12H2,1-2H3,(H,23,25).
What are the key properties of 4-(3,5-difluorobenzoyl)-N-(2-methoxyethyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
4-(3,5-difluorobenzoyl)-N-(2-methoxyethyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 396.43 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorobenzoyl)-N-(2-methoxyethyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 71830358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).