3-(3-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)

C26H26F6N4O5 — CID 155852808

About 3-(3-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)

3-(3-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid) (PubChem CID 155852808) has the molecular formula C26H26F6N4O5 and a molecular weight of 588.51 g/mol. Its IUPAC name is 3-(3-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-(3-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155852808
• Molecular Formula: C26H26F6N4O5
• Molecular Weight: 588.51 g/mol
• Exact Mass: 588.18
• IUPAC Name: 3-(3-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cccc(-c2cnc3n2CC2(CCN(Cc4ccccn4)C2)OC3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H24N4O.2C2HF3O2/c1-17-5-4-6-18(11-17)20-12-24-21-14-27-22(16-26(20)21)8-10-25(15-22)13-19-7-2-3-9-23-19;2*3-2(4,5)1(6)7/h2-7,9,11-12H,8,10,13-16H2,1H3;2*(H,6,7)
• InChIKey: OUZCPUBLVDAKNZ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 117.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.51
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-(3-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid) (CID 155852808) is 3-(3-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-(3-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-(3-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid) is Cc1cccc(-c2cnc3n2CC2(CCN(Cc4ccccn4)C2)OC3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(3-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OUZCPUBLVDAKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O.2C2HF3O2/c1-17-5-4-6-18(11-17)20-12-24-21-14-27-22(16-26(20)21)8-10-25(15-22)13-19-7-2-3-9-23-19;2*3-2(4,5)1(6)7/h2-7,9,11-12H,8,10,13-16H2,1H3;2*(H,6,7).

What are the key properties of 3-(3-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)?

3-(3-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid) has a molecular weight of 588.51 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).