4-(2,4-difluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide

C21H26F2N2O4 — CID 71956692

IUPAC4-(2,4-difluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
SMILESO=C(NCC1CCCO1)C1COC2(CCCCC2)N1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H26F2N2O4/c22-14-6-7-16(17(23)11-14)20(27)25-18(13-29-21(25)8-2-1-3-9-21)19(26)24-12-15-5-4-10-28-15/h6-7,11,15,18H,1-5,8-10,12-13H2,(H,24,26)
InChIKeySQZFVCTXHLRXLU-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.76
Rot. Bonds4

About 4-(2,4-difluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide

4-(2,4-difluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (PubChem CID 71956692) has the molecular formula C21H26F2N2O4 and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-(2,4-difluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name4-(2,4-difluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
PubChem CID71956692
Molecular FormulaC21H26F2N2O4
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Name4-(2,4-difluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
SMILESO=C(NCC1CCCO1)C1COC2(CCCCC2)N1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H26F2N2O4/c22-14-6-7-16(17(23)11-14)20(27)25-18(13-29-21(25)8-2-1-3-9-21)19(26)24-12-15-5-4-10-28-15/h6-7,11,15,18H,1-5,8-10,12-13H2,(H,24,26)
InChIKeySQZFVCTXHLRXLU-UHFFFAOYSA-N
XLogP2.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of 4-(2,4-difluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (CID 71956692) is 4-(2,4-difluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for 4-(2,4-difluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for 4-(2,4-difluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide is O=C(NCC1CCCO1)C1COC2(CCCCC2)N1C(=O)c1ccc(F)cc1F.
What is the InChIKey of 4-(2,4-difluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is SQZFVCTXHLRXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O4/c22-14-6-7-16(17(23)11-14)20(27)25-18(13-29-21(25)8-2-1-3-9-21)19(26)24-12-15-5-4-10-28-15/h6-7,11,15,18H,1-5,8-10,12-13H2,(H,24,26).
What are the key properties of 4-(2,4-difluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
4-(2,4-difluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 408.45 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 71956692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).