[8-(2-methoxyethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C18H26F3N3O7 — CID 155835493

IUPAC[8-(2-methoxyethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCOCC2(C1)CN(C(=O)c1cnoc1C)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O5.C2HF3O2/c1-13-14(9-17-24-13)15(20)19-5-8-23-16(11-19)10-18(3-6-21-2)4-7-22-12-16;3-2(4,5)1(6)7/h9H,3-8,10-12H2,1-2H3;(H,6,7)
InChIKeyLMDXSDBDNMOPMU-UHFFFAOYSA-N
MW453.41 g/mol
LogP0.81
Rot. Bonds4

About [8-(2-methoxyethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[8-(2-methoxyethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155835493) has the molecular formula C18H26F3N3O7 and a molecular weight of 453.41 g/mol. Its IUPAC name is [8-(2-methoxyethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[8-(2-methoxyethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155835493
Molecular FormulaC18H26F3N3O7
Molecular Weight453.41 g/mol
Exact Mass453.17
IUPAC Name[8-(2-methoxyethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCOCC2(C1)CN(C(=O)c1cnoc1C)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O5.C2HF3O2/c1-13-14(9-17-24-13)15(20)19-5-8-23-16(11-19)10-18(3-6-21-2)4-7-22-12-16;3-2(4,5)1(6)7/h9H,3-8,10-12H2,1-2H3;(H,6,7)
InChIKeyLMDXSDBDNMOPMU-UHFFFAOYSA-N
XLogP0.81
TPSA114.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [8-(2-methoxyethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-(2-methoxyethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [8-(2-methoxyethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155835493) is [8-(2-methoxyethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [8-(2-methoxyethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [8-(2-methoxyethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid is COCCN1CCOCC2(C1)CN(C(=O)c1cnoc1C)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of [8-(2-methoxyethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is LMDXSDBDNMOPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5.C2HF3O2/c1-13-14(9-17-24-13)15(20)19-5-8-23-16(11-19)10-18(3-6-21-2)4-7-22-12-16;3-2(4,5)1(6)7/h9H,3-8,10-12H2,1-2H3;(H,6,7).
What are the key properties of [8-(2-methoxyethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[8-(2-methoxyethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 453.41 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-methoxyethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).