3-(4-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 155831085

IUPAC3-(4-fluorophenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
SMILESFc1ccc(-c2cnc3n2CC2(CCN(Cc4ccsc4)C2)OC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20FN3OS.C2HF3O2/c21-17-3-1-16(2-4-17)18-9-22-19-11-25-20(14-24(18)19)6-7-23(13-20)10-15-5-8-26-12-15;3-2(4,5)1(6)7/h1-5,8-9,12H,6-7,10-11,13-14H2;(H,6,7)
InChIKeyHNXIZACONBXWAE-UHFFFAOYSA-N
MW483.49 g/mol
LogP4.56
Rot. Bonds3

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

3-(4-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 155831085) has the molecular formula C22H21F4N3O3S and a molecular weight of 483.49 g/mol. Its IUPAC name is 3-(4-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-(4-fluorophenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
PubChem CID155831085
Molecular FormulaC22H21F4N3O3S
Molecular Weight483.49 g/mol
Exact Mass483.12
IUPAC Name3-(4-fluorophenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
SMILESFc1ccc(-c2cnc3n2CC2(CCN(Cc4ccsc4)C2)OC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20FN3OS.C2HF3O2/c21-17-3-1-16(2-4-17)18-9-22-19-11-25-20(14-24(18)19)6-7-23(13-20)10-15-5-8-26-12-15;3-2(4,5)1(6)7/h1-5,8-9,12H,6-7,10-11,13-14H2;(H,6,7)
InChIKeyHNXIZACONBXWAE-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

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Related Compounds

1-[(6S)-2-phenyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 75367382
1-[(6S)-3-phenyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 86769427
1-[(6S)-3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 75367508
Ethyl 1-methyl-4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-2-carboxylate
CID 70922369
Ethyl 6-benzylsulfanyl-8-fluoroimidazo[1,5-a]pyridine-3-carboxylate
CID 172274357
1-[[2-(4-Fluorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol
CID 46954127
1-[(6S)-3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N,N-bis(thiophen-2-ylmethyl)methanamine
CID 75367215
1-[(6S)-3-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 75411346
1-[(6R)-3-(3-fluorophenyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl]-2-thiophen-3-ylethanone
CID 124226654
1-[(6S)-3-(3-fluorophenyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl]-2-thiophen-3-ylethanone
CID 124226655
[(6R)-3-(4-fluorophenyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone
CID 124227134
[(6S)-3-(4-fluorophenyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone
CID 124227135

Frequently Asked Questions

What is the IUPAC name of 3-(4-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-(4-fluorophenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid (CID 155831085) is 3-(4-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-(4-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-(4-fluorophenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid is Fc1ccc(-c2cnc3n2CC2(CCN(Cc4ccsc4)C2)OC3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-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 HNXIZACONBXWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3OS.C2HF3O2/c21-17-3-1-16(2-4-17)18-9-22-19-11-25-20(14-24(18)19)6-7-23(13-20)10-15-5-8-26-12-15;3-2(4,5)1(6)7/h1-5,8-9,12H,6-7,10-11,13-14H2;(H,6,7).
What are the key properties of 3-(4-fluorophenyl)-1'-(thiophen-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
3-(4-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-(4-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 155831085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).