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

C17H25F3N4O4 — CID 118743456

IUPAC(1-methylimidazol-4-yl)-(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCOCC2(CCCN(C(=O)c3cn(C)cn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2.C2HF3O2/c1-17-6-7-21-11-15(9-17)4-3-5-19(10-15)14(20)13-8-18(2)12-16-13;3-2(4,5)1(6)7/h8,12H,3-7,9-11H2,1-2H3;(H,6,7)
InChIKeyRMZVJSDDPUIGAF-UHFFFAOYSA-N
MW406.41 g/mol
LogP1.24
Rot. Bonds1

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

(1-methylimidazol-4-yl)-(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118743456) has the molecular formula C17H25F3N4O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is (1-methylimidazol-4-yl)-(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-methylimidazol-4-yl)-(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118743456
Molecular FormulaC17H25F3N4O4
Molecular Weight406.41 g/mol
Exact Mass406.18
IUPAC Name(1-methylimidazol-4-yl)-(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCOCC2(CCCN(C(=O)c3cn(C)cn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2.C2HF3O2/c1-17-6-7-21-11-15(9-17)4-3-5-19(10-15)14(20)13-8-18(2)12-16-13;3-2(4,5)1(6)7/h8,12H,3-7,9-11H2,1-2H3;(H,6,7)
InChIKeyRMZVJSDDPUIGAF-UHFFFAOYSA-N
XLogP1.24
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-4-yl)-(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-methylimidazol-4-yl)-(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 118743456) is (1-methylimidazol-4-yl)-(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-methylimidazol-4-yl)-(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-methylimidazol-4-yl)-(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid is CN1CCOCC2(CCCN(C(=O)c3cn(C)cn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (1-methylimidazol-4-yl)-(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is RMZVJSDDPUIGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2.C2HF3O2/c1-17-6-7-21-11-15(9-17)4-3-5-19(10-15)14(20)13-8-18(2)12-16-13;3-2(4,5)1(6)7/h8,12H,3-7,9-11H2,1-2H3;(H,6,7).
What are the key properties of (1-methylimidazol-4-yl)-(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
(1-methylimidazol-4-yl)-(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 406.41 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-4-yl)-(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).