1'-benzyl-N-(pyridin-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid

C26H28F3N5O4 — CID 155827441

About 1'-benzyl-N-(pyridin-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid

1'-benzyl-N-(pyridin-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155827441) has the molecular formula C26H28F3N5O4 and a molecular weight of 531.54 g/mol. Its IUPAC name is 1'-benzyl-N-(pyridin-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1'-benzyl-N-(pyridin-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155827441
• Molecular Formula: C26H28F3N5O4
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.21
• IUPAC Name: 1'-benzyl-N-(pyridin-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCc1ccccn1)C1Cn2ccnc2C2(CCN(Cc3ccccc3)CC2)O1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27N5O2.C2HF3O2/c30-22(27-16-20-8-4-5-11-25-20)21-18-29-15-12-26-23(29)24(31-21)9-13-28(14-10-24)17-19-6-2-1-3-7-19;3-2(4,5)1(6)7/h1-8,11-12,15,21H,9-10,13-14,16-18H2,(H,27,30);(H,6,7)
• InChIKey: YIQXPXRADORPLA-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-N-(pyridin-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 1'-benzyl-N-(pyridin-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155827441) is 1'-benzyl-N-(pyridin-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1'-benzyl-N-(pyridin-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1'-benzyl-N-(pyridin-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1ccccn1)C1Cn2ccnc2C2(CCN(Cc3ccccc3)CC2)O1.O=C(O)C(F)(F)F.

What is the InChIKey of 1'-benzyl-N-(pyridin-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is YIQXPXRADORPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2.C2HF3O2/c30-22(27-16-20-8-4-5-11-25-20)21-18-29-15-12-26-23(29)24(31-21)9-13-28(14-10-24)17-19-6-2-1-3-7-19;3-2(4,5)1(6)7/h1-8,11-12,15,21H,9-10,13-14,16-18H2,(H,27,30);(H,6,7).

What are the key properties of 1'-benzyl-N-(pyridin-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?

1'-benzyl-N-(pyridin-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 531.54 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-benzyl-N-(pyridin-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).