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

C22H21F4N3O3S — CID 155843378

IUPAC3-(3-fluorophenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
SMILESFc1cccc(-c2cnc3n2CC2(CCN(Cc4ccsc4)C2)OC3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20FN3OS.C2HF3O2/c21-17-3-1-2-16(8-17)18-9-22-19-11-25-20(14-24(18)19)5-6-23(13-20)10-15-4-7-26-12-15;3-2(4,5)1(6)7/h1-4,7-9,12H,5-6,10-11,13-14H2;(H,6,7)
InChIKeyYFXGVQQXYGKZSG-UHFFFAOYSA-N
MW483.49 g/mol
LogP4.56
Rot. Bonds3

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

3-(3-fluorophenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid (PubChem CID 155843378) has the molecular formula C22H21F4N3O3S and a molecular weight of 483.49 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
PubChem CID155843378
Molecular FormulaC22H21F4N3O3S
Molecular Weight483.49 g/mol
Exact Mass483.12
IUPAC Name3-(3-fluorophenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
SMILESFc1cccc(-c2cnc3n2CC2(CCN(Cc4ccsc4)C2)OC3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20FN3OS.C2HF3O2/c21-17-3-1-2-16(8-17)18-9-22-19-11-25-20(14-24(18)19)5-6-23(13-20)10-15-4-7-26-12-15;3-2(4,5)1(6)7/h1-4,7-9,12H,5-6,10-11,13-14H2;(H,6,7)
InChIKeyYFXGVQQXYGKZSG-UHFFFAOYSA-N
XLogP4.56
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3-fluorophenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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
3-thiophen-3-yl-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine]
CID 131672594
3-(3-fluorophenyl)-7-methyl-1'-(thiophen-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 171695017
3-(3-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
CID 155843580
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
3-(3-methoxyphenyl)-1'-(thiophen-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
CID 155836482
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
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
3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
CID 155831219
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
3-(4-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
CID 155847974
1'-(pyridin-2-ylmethyl)-3-thiophen-3-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine]
CID 131670036

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1'-(thiophen-3-ylmethyl)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'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid (CID 155843378) is 3-(3-fluorophenyl)-1'-(thiophen-3-ylmethyl)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'-(thiophen-3-ylmethyl)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'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid is Fc1cccc(-c2cnc3n2CC2(CCN(Cc4ccsc4)C2)OC3)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3-fluorophenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The InChIKey is YFXGVQQXYGKZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3OS.C2HF3O2/c21-17-3-1-2-16(8-17)18-9-22-19-11-25-20(14-24(18)19)5-6-23(13-20)10-15-4-7-26-12-15;3-2(4,5)1(6)7/h1-4,7-9,12H,5-6,10-11,13-14H2;(H,6,7).
What are the key properties of 3-(3-fluorophenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
3-(3-fluorophenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid has a molecular weight of 483.49 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).