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

C25H25F4N3O3 — CID 155856266

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

1'-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid (PubChem CID 155856266) has the molecular formula C25H25F4N3O3 and a molecular weight of 491.49 g/mol. Its IUPAC name is 1'-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1'-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
• PubChem CID: 155856266
• Molecular Formula: C25H25F4N3O3
• Molecular Weight: 491.49 g/mol
• Exact Mass: 491.18
• IUPAC Name: 1'-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(-c2cnc3n2CC2(CCN(Cc4ccccc4F)C2)OC3)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H24FN3O.C2HF3O2/c1-17-6-8-18(9-7-17)21-12-25-22-14-28-23(16-27(21)22)10-11-26(15-23)13-19-4-2-3-5-20(19)24;3-2(4,5)1(6)7/h2-9,12H,10-11,13-16H2,1H3;(H,6,7)
• InChIKey: JNMBMGCLNBSZGC-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.49
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1'-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid (CID 155856266) is 1'-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1'-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid is Cc1ccc(-c2cnc3n2CC2(CCN(Cc4ccccc4F)C2)OC3)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is JNMBMGCLNBSZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O.C2HF3O2/c1-17-6-8-18(9-7-17)21-12-25-22-14-28-23(16-27(21)22)10-11-26(15-23)13-19-4-2-3-5-20(19)24;3-2(4,5)1(6)7/h2-9,12H,10-11,13-16H2,1H3;(H,6,7).

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

1'-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid has a molecular weight of 491.49 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).