2-ethoxy-1-[2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C21H30F6N4O7 — CID 155842447

About 2-ethoxy-1-[2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

2-ethoxy-1-[2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155842447) has the molecular formula C21H30F6N4O7 and a molecular weight of 564.48 g/mol. Its IUPAC name is 2-ethoxy-1-[2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-ethoxy-1-[2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155842447
• Molecular Formula: C21H30F6N4O7
• Molecular Weight: 564.48 g/mol
• Exact Mass: 564.20
• IUPAC Name: 2-ethoxy-1-[2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOCC(=O)N1CCOCC2(CCN(Cc3nccn3C)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H28N4O3.2C2HF3O2/c1-3-23-11-16(22)21-8-9-24-14-17(13-21)4-6-20(12-17)10-15-18-5-7-19(15)2;2*3-2(4,5)1(6)7/h5,7H,3-4,6,8-14H2,1-2H3;2*(H,6,7)
• InChIKey: JKBKRGHVEPYMMN-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 134.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.48
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-ethoxy-1-[2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155842447) is 2-ethoxy-1-[2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-ethoxy-1-[2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-ethoxy-1-[2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is CCOCC(=O)N1CCOCC2(CCN(Cc3nccn3C)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-ethoxy-1-[2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JKBKRGHVEPYMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3.2C2HF3O2/c1-3-23-11-16(22)21-8-9-24-14-17(13-21)4-6-20(12-17)10-15-18-5-7-19(15)2;2*3-2(4,5)1(6)7/h5,7H,3-4,6,8-14H2,1-2H3;2*(H,6,7).

What are the key properties of 2-ethoxy-1-[2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

2-ethoxy-1-[2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 564.48 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-1-[2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155842447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).