[1'-(oxan-4-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C25H34F6N4O7 — CID 171672497

About [1'-(oxan-4-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[1'-(oxan-4-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171672497) has the molecular formula C25H34F6N4O7 and a molecular weight of 616.56 g/mol. Its IUPAC name is [1'-(oxan-4-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [1'-(oxan-4-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171672497
• Molecular Formula: C25H34F6N4O7
• Molecular Weight: 616.56 g/mol
• Exact Mass: 616.23
• IUPAC Name: [1'-(oxan-4-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(C1Cn2ccnc2C2(CCN(CC3CCOCC3)CC2)O1)N1CCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H32N4O3.2C2HF3O2/c26-19(24-8-1-2-9-24)18-16-25-12-7-22-20(25)21(28-18)5-10-23(11-6-21)15-17-3-13-27-14-4-17;2*3-2(4,5)1(6)7/h7,12,17-18H,1-6,8-11,13-16H2;2*(H,6,7)
• InChIKey: WMISCXAOLYGBFE-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 134.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.56
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1'-(oxan-4-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [1'-(oxan-4-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 171672497) is [1'-(oxan-4-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [1'-(oxan-4-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [1'-(oxan-4-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) is O=C(C1Cn2ccnc2C2(CCN(CC3CCOCC3)CC2)O1)N1CCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [1'-(oxan-4-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WMISCXAOLYGBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3.2C2HF3O2/c26-19(24-8-1-2-9-24)18-16-25-12-7-22-20(25)21(28-18)5-10-23(11-6-21)15-17-3-13-27-14-4-17;2*3-2(4,5)1(6)7/h7,12,17-18H,1-6,8-11,13-16H2;2*(H,6,7).

What are the key properties of [1'-(oxan-4-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

[1'-(oxan-4-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 616.56 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1'-(oxan-4-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171672497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).