2-(4-fluorophenyl)-3-(furan-2-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one

C16H16FN2O2+ — CID 3279580

IUPAC2-(4-fluorophenyl)-3-(furan-2-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one
SMILESO=C1C2CCC[NH+]2C(c2ccco2)N1c1ccc(F)cc1
InChIInChI=1S/C16H15FN2O2/c17-11-5-7-12(8-6-11)19-15(14-4-2-10-21-14)18-9-1-3-13(18)16(19)20/h2,4-8,10,13,15H,1,3,9H2/p+1
InChIKeyWOPSRLWVSHTIIW-UHFFFAOYSA-O
MW287.31 g/mol
LogP1.51
Rot. Bonds2

About 2-(4-fluorophenyl)-3-(furan-2-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one

2-(4-fluorophenyl)-3-(furan-2-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one (PubChem CID 3279580) has the molecular formula C16H16FN2O2+ and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-(furan-2-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-(furan-2-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one
PubChem CID3279580
Molecular FormulaC16H16FN2O2+
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name2-(4-fluorophenyl)-3-(furan-2-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one
SMILESO=C1C2CCC[NH+]2C(c2ccco2)N1c1ccc(F)cc1
InChIInChI=1S/C16H15FN2O2/c17-11-5-7-12(8-6-11)19-15(14-4-2-10-21-14)18-9-1-3-13(18)16(19)20/h2,4-8,10,13,15H,1,3,9H2/p+1
InChIKeyWOPSRLWVSHTIIW-UHFFFAOYSA-O
XLogP1.51
TPSA37.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,7aR)-2-(4-fluorophenyl)-3-(furan-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 11878355
(3R,7aR)-2-(4-fluorophenyl)-3-(2-methoxynaphthalen-1-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one
CID 11878352
(3S,4R)-3-amino-1-(4-fluorophenyl)-4-(furan-2-yl)azetidin-2-one
CID 124503350
(2R)-3-(4-fluorophenyl)-2-(furan-2-yl)-1,2-dihydroquinazolin-4-one
CID 7027322
(4Z)-1-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653588
(4Z)-1-(4-fluorophenyl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108653609
3-(3-methylthiophen-2-yl)-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one
CID 4647034
cis-(1R,2S)-2-(furan-2-yl)cyclohexan-1-ol
CID 95256771
(4Z)-1-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606900
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653616
2-(4-fluorophenyl)-1-[3-(furan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 110619870
(3aR,4S,8aR,8bR)-4-(4-fluorobenzoyl)-2-phenyl-3a,4,5,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-5-ium-1,3-dione
CID 11907864

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-(furan-2-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one?
The IUPAC name of 2-(4-fluorophenyl)-3-(furan-2-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one (CID 3279580) is 2-(4-fluorophenyl)-3-(furan-2-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one.
What is the SMILES notation for 2-(4-fluorophenyl)-3-(furan-2-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one?
The canonical SMILES for 2-(4-fluorophenyl)-3-(furan-2-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one is O=C1C2CCC[NH+]2C(c2ccco2)N1c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-(furan-2-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one?
The InChIKey is WOPSRLWVSHTIIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15FN2O2/c17-11-5-7-12(8-6-11)19-15(14-4-2-10-21-14)18-9-1-3-13(18)16(19)20/h2,4-8,10,13,15H,1,3,9H2/p+1.
What are the key properties of 2-(4-fluorophenyl)-3-(furan-2-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one?
2-(4-fluorophenyl)-3-(furan-2-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one has a molecular weight of 287.31 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-(furan-2-yl)-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one is sourced from PubChem (CID 3279580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).