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

C19H29F3N4O5 — CID 155858023

IUPAC[11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCOCC2(CCCN(C(=O)c3nccn3C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O3.C2HF3O2/c1-19-7-5-18-15(19)16(22)21-6-3-4-17(13-21)12-20(8-10-23-2)9-11-24-14-17;3-2(4,5)1(6)7/h5,7H,3-4,6,8-14H2,1-2H3;(H,6,7)
InChIKeyKHYCSWGZVLDYSS-UHFFFAOYSA-N
MW450.46 g/mol
LogP1.25
Rot. Bonds4

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

[11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155858023) has the molecular formula C19H29F3N4O5 and a molecular weight of 450.46 g/mol. Its IUPAC name is [11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155858023
Molecular FormulaC19H29F3N4O5
Molecular Weight450.46 g/mol
Exact Mass450.21
IUPAC Name[11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCOCC2(CCCN(C(=O)c3nccn3C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O3.C2HF3O2/c1-19-7-5-18-15(19)16(22)21-6-3-4-17(13-21)12-20(8-10-23-2)9-11-24-14-17;3-2(4,5)1(6)7/h5,7H,3-4,6,8-14H2,1-2H3;(H,6,7)
InChIKeyKHYCSWGZVLDYSS-UHFFFAOYSA-N
XLogP1.25
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155858023) is [11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid is COCCN1CCOCC2(CCCN(C(=O)c3nccn3C)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is KHYCSWGZVLDYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3.C2HF3O2/c1-19-7-5-18-15(19)16(22)21-6-3-4-17(13-21)12-20(8-10-23-2)9-11-24-14-17;3-2(4,5)1(6)7/h5,7H,3-4,6,8-14H2,1-2H3;(H,6,7).
What are the key properties of [11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid?
[11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 450.46 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155858023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).