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

C26H28F3N3O4 — CID 155830676

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

3-(3-methoxyphenyl)-1'-[(3-methylphenyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid (PubChem CID 155830676) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1'-[(3-methylphenyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(3-methoxyphenyl)-1'-[(3-methylphenyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
• PubChem CID: 155830676
• Molecular Formula: C26H28F3N3O4
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.20
• IUPAC Name: 3-(3-methoxyphenyl)-1'-[(3-methylphenyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(-c2cnc3n2CC2(CCN(Cc4cccc(C)c4)C2)OC3)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27N3O2.C2HF3O2/c1-18-5-3-6-19(11-18)14-26-10-9-24(16-26)17-27-22(13-25-23(27)15-29-24)20-7-4-8-21(12-20)28-2;3-2(4,5)1(6)7/h3-8,11-13H,9-10,14-17H2,1-2H3;(H,6,7)
• InChIKey: GSXVRAVZWWXKKK-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(3-methoxyphenyl)-1'-[(3-methylphenyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid (CID 155830676) is 3-(3-methoxyphenyl)-1'-[(3-methylphenyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-(3-methoxyphenyl)-1'-[(3-methylphenyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid is COc1cccc(-c2cnc3n2CC2(CCN(Cc4cccc(C)c4)C2)OC3)c1.O=C(O)C(F)(F)F.

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

The InChIKey is GSXVRAVZWWXKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2.C2HF3O2/c1-18-5-3-6-19(11-18)14-26-10-9-24(16-26)17-27-22(13-25-23(27)15-29-24)20-7-4-8-21(12-20)28-2;3-2(4,5)1(6)7/h3-8,11-13H,9-10,14-17H2,1-2H3;(H,6,7).

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

3-(3-methoxyphenyl)-1'-[(3-methylphenyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid has a molecular weight of 503.52 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methoxyphenyl)-1'-[(3-methylphenyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).