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

C22H23F4N5O3 — CID 155853082

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

3-(3-fluorophenyl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid (PubChem CID 155853082) has the molecular formula C22H23F4N5O3 and a molecular weight of 481.45 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1'-[(1-methylpyrazol-4-yl)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-fluorophenyl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
• PubChem CID: 155853082
• Molecular Formula: C22H23F4N5O3
• Molecular Weight: 481.45 g/mol
• Exact Mass: 481.17
• IUPAC Name: 3-(3-fluorophenyl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(CN2CCC3(C2)Cn2c(-c4cccc(F)c4)cnc2CO3)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H22FN5O.C2HF3O2/c1-24-10-15(8-23-24)11-25-6-5-20(13-25)14-26-18(9-22-19(26)12-27-20)16-3-2-4-17(21)7-16;3-2(4,5)1(6)7/h2-4,7-10H,5-6,11-14H2,1H3;(H,6,7)
• InChIKey: BHNUVYRCSZWMNA-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 85.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.45
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1'-[(1-methylpyrazol-4-yl)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-fluorophenyl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid (CID 155853082) is 3-(3-fluorophenyl)-1'-[(1-methylpyrazol-4-yl)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-fluorophenyl)-1'-[(1-methylpyrazol-4-yl)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-fluorophenyl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid is Cn1cc(CN2CCC3(C2)Cn2c(-c4cccc(F)c4)cnc2CO3)cn1.O=C(O)C(F)(F)F.

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

The InChIKey is BHNUVYRCSZWMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O.C2HF3O2/c1-24-10-15(8-23-24)11-25-6-5-20(13-25)14-26-18(9-22-19(26)12-27-20)16-3-2-4-17(21)7-16;3-2(4,5)1(6)7/h2-4,7-10H,5-6,11-14H2,1H3;(H,6,7).

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

3-(3-fluorophenyl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid has a molecular weight of 481.45 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluorophenyl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).