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

C24H22F5N3O3 — CID 155848106

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

3-(4-fluorophenyl)-1'-[(2-fluorophenyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid (PubChem CID 155848106) has the molecular formula C24H22F5N3O3 and a molecular weight of 495.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1'-[(2-fluorophenyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-1'-[(2-fluorophenyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
• PubChem CID: 155848106
• Molecular Formula: C24H22F5N3O3
• Molecular Weight: 495.45 g/mol
• Exact Mass: 495.16
• IUPAC Name: 3-(4-fluorophenyl)-1'-[(2-fluorophenyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
• SMILES: Fc1ccc(-c2cnc3n2CC2(CCN(Cc4ccccc4F)C2)OC3)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H21F2N3O.C2HF3O2/c23-18-7-5-16(6-8-18)20-11-25-21-13-28-22(15-27(20)21)9-10-26(14-22)12-17-3-1-2-4-19(17)24;3-2(4,5)1(6)7/h1-8,11H,9-10,12-15H2;(H,6,7)
• InChIKey: LGDFVZJYEODETH-UHFFFAOYSA-N
• XLogP: 4.64
• 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	495.45
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(4-fluorophenyl)-1'-[(2-fluorophenyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid (CID 155848106) is 3-(4-fluorophenyl)-1'-[(2-fluorophenyl)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-(4-fluorophenyl)-1'-[(2-fluorophenyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(4-fluorophenyl)-1'-[(2-fluorophenyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid is Fc1ccc(-c2cnc3n2CC2(CCN(Cc4ccccc4F)C2)OC3)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is LGDFVZJYEODETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O.C2HF3O2/c23-18-7-5-16(6-8-18)20-11-25-21-13-28-22(15-27(20)21)9-10-26(14-22)12-17-3-1-2-4-19(17)24;3-2(4,5)1(6)7/h1-8,11H,9-10,12-15H2;(H,6,7).

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

3-(4-fluorophenyl)-1'-[(2-fluorophenyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid has a molecular weight of 495.45 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-1'-[(2-fluorophenyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).