6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;5-methyl-N-(3-methyl-1,2-oxazol-4-yl)oxolane-2-carboxamide

C23H29F2N3O5 — CID 166160417

IUPAC6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;5-methyl-N-(3-methyl-1,2-oxazol-4-yl)oxolane-2-carboxamide
SMILESCc1nocc1NC(=O)C1CCC(C)O1.Fc1cccc(OCCN2CC3(COC3)C2)c1F
InChIInChI=1S/C13H15F2NO2.C10H14N2O3/c14-10-2-1-3-11(12(10)15)18-5-4-16-6-13(7-16)8-17-9-13;1-6-3-4-9(15-6)10(13)11-8-5-14-12-7(8)2/h1-3H,4-9H2;5-6,9H,3-4H2,1-2H3,(H,11,13)
InChIKeyMLULMUYIOLBIOJ-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.16
Rot. Bonds6

About 6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;5-methyl-N-(3-methyl-1,2-oxazol-4-yl)oxolane-2-carboxamide

6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;5-methyl-N-(3-methyl-1,2-oxazol-4-yl)oxolane-2-carboxamide (PubChem CID 166160417) has the molecular formula C23H29F2N3O5 and a molecular weight of 465.50 g/mol. Its IUPAC name is 6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;5-methyl-N-(3-methyl-1,2-oxazol-4-yl)oxolane-2-carboxamide.

Molecular Properties

Compound Name6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;5-methyl-N-(3-methyl-1,2-oxazol-4-yl)oxolane-2-carboxamide
PubChem CID166160417
Molecular FormulaC23H29F2N3O5
Molecular Weight465.50 g/mol
Exact Mass465.21
IUPAC Name6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;5-methyl-N-(3-methyl-1,2-oxazol-4-yl)oxolane-2-carboxamide
SMILESCc1nocc1NC(=O)C1CCC(C)O1.Fc1cccc(OCCN2CC3(COC3)C2)c1F
InChIInChI=1S/C13H15F2NO2.C10H14N2O3/c14-10-2-1-3-11(12(10)15)18-5-4-16-6-13(7-16)8-17-9-13;1-6-3-4-9(15-6)10(13)11-8-5-14-12-7(8)2/h1-3H,4-9H2;5-6,9H,3-4H2,1-2H3,(H,11,13)
InChIKeyMLULMUYIOLBIOJ-UHFFFAOYSA-N
XLogP3.16
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;5-methyl-N-(3-methyl-1,2-oxazol-4-yl)oxolane-2-carboxamide?
The IUPAC name of 6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;5-methyl-N-(3-methyl-1,2-oxazol-4-yl)oxolane-2-carboxamide (CID 166160417) is 6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;5-methyl-N-(3-methyl-1,2-oxazol-4-yl)oxolane-2-carboxamide.
What is the SMILES notation for 6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;5-methyl-N-(3-methyl-1,2-oxazol-4-yl)oxolane-2-carboxamide?
The canonical SMILES for 6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;5-methyl-N-(3-methyl-1,2-oxazol-4-yl)oxolane-2-carboxamide is Cc1nocc1NC(=O)C1CCC(C)O1.Fc1cccc(OCCN2CC3(COC3)C2)c1F.
What is the InChIKey of 6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;5-methyl-N-(3-methyl-1,2-oxazol-4-yl)oxolane-2-carboxamide?
The InChIKey is MLULMUYIOLBIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2.C10H14N2O3/c14-10-2-1-3-11(12(10)15)18-5-4-16-6-13(7-16)8-17-9-13;1-6-3-4-9(15-6)10(13)11-8-5-14-12-7(8)2/h1-3H,4-9H2;5-6,9H,3-4H2,1-2H3,(H,11,13).
What are the key properties of 6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;5-methyl-N-(3-methyl-1,2-oxazol-4-yl)oxolane-2-carboxamide?
6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;5-methyl-N-(3-methyl-1,2-oxazol-4-yl)oxolane-2-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,3-difluorophenoxy)ethyl]-2-oxa-6-azaspiro[3.3]heptane;5-methyl-N-(3-methyl-1,2-oxazol-4-yl)oxolane-2-carboxamide is sourced from PubChem (CID 166160417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).