1-[4-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid

C17H25F3N4O5 — CID 155857001

IUPAC1-[4-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCOCC2(CN(Cc3nccn3C)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O3.C2HF3O2/c1-13(20)19-6-7-21-12-15(11-19)10-18(5-8-22-15)9-14-16-3-4-17(14)2;3-2(4,5)1(6)7/h3-4H,5-12H2,1-2H3;(H,6,7)
InChIKeyWCESNOOLQNXYSO-UHFFFAOYSA-N
MW422.40 g/mol
LogP0.50
Rot. Bonds2

About 1-[4-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid

1-[4-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155857001) has the molecular formula C17H25F3N4O5 and a molecular weight of 422.40 g/mol. Its IUPAC name is 1-[4-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155857001
Molecular FormulaC17H25F3N4O5
Molecular Weight422.40 g/mol
Exact Mass422.18
IUPAC Name1-[4-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCOCC2(CN(Cc3nccn3C)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O3.C2HF3O2/c1-13(20)19-6-7-21-12-15(11-19)10-18(5-8-22-15)9-14-16-3-4-17(14)2;3-2(4,5)1(6)7/h3-4H,5-12H2,1-2H3;(H,6,7)
InChIKeyWCESNOOLQNXYSO-UHFFFAOYSA-N
XLogP0.50
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155857001) is 1-[4-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCOCC2(CN(Cc3nccn3C)CCO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WCESNOOLQNXYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3.C2HF3O2/c1-13(20)19-6-7-21-12-15(11-19)10-18(5-8-22-15)9-14-16-3-4-17(14)2;3-2(4,5)1(6)7/h3-4H,5-12H2,1-2H3;(H,6,7).
What are the key properties of 1-[4-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[4-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 422.40 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).