1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;5-fluoro-7-methyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;lanthanum;tris(trifluoromethanesulfonic acid)

C28H39F11LaN6O13S3 — CID 160552916

IUPAC1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;5-fluoro-7-methyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;lanthanum;tris(trifluoromethanesulfonic acid)
SMILESCN1Cc2cnc(C3CCOCC3)n2C(F)C1=O.CNCc1cnc(C2CCOCC2)n1C(F)C(C)=O.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.[La]
InChIInChI=1S/C13H20FN3O2.C12H16FN3O2.3CHF3O3S.La/c1-9(18)12(14)17-11(7-15-2)8-16-13(17)10-3-5-19-6-4-10;1-15-7-9-6-14-11(8-2-4-18-5-3-8)16(9)10(13)12(15)17;3*2-1(3,4)8(5,6)7;/h8,10,12,15H,3-7H2,1-2H3;6,8,10H,2-5,7H2,1H3;3*(H,5,6,7);
InChIKeyTZBZAVVGUDSCJF-UHFFFAOYSA-N
MW1111.73 g/mol
LogP3.95
Rot. Bonds6

About 1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;5-fluoro-7-methyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;lanthanum;tris(trifluoromethanesulfonic acid)

1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;5-fluoro-7-methyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;lanthanum;tris(trifluoromethanesulfonic acid) (PubChem CID 160552916) has the molecular formula C28H39F11LaN6O13S3 and a molecular weight of 1111.73 g/mol. Its IUPAC name is 1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;5-fluoro-7-methyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;lanthanum;tris(trifluoromethanesulfonic acid).

Molecular Properties

Compound Name1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;5-fluoro-7-methyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;lanthanum;tris(trifluoromethanesulfonic acid)
PubChem CID160552916
Molecular FormulaC28H39F11LaN6O13S3
Molecular Weight1111.73 g/mol
Exact Mass1111.06
IUPAC Name1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;5-fluoro-7-methyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;lanthanum;tris(trifluoromethanesulfonic acid)
SMILESCN1Cc2cnc(C3CCOCC3)n2C(F)C1=O.CNCc1cnc(C2CCOCC2)n1C(F)C(C)=O.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.[La]
InChIInChI=1S/C13H20FN3O2.C12H16FN3O2.3CHF3O3S.La/c1-9(18)12(14)17-11(7-15-2)8-16-13(17)10-3-5-19-6-4-10;1-15-7-9-6-14-11(8-2-4-18-5-3-8)16(9)10(13)12(15)17;3*2-1(3,4)8(5,6)7;/h8,10,12,15H,3-7H2,1-2H3;6,8,10H,2-5,7H2,1H3;3*(H,5,6,7);
InChIKeyTZBZAVVGUDSCJF-UHFFFAOYSA-N
XLogP3.95
TPSA266.62 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.73
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;5-fluoro-7-methyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;lanthanum;tris(trifluoromethanesulfonic acid) with MolForge

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Related Compounds

tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;2,2,2-trifluoroacetic acid
CID 157093692

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;5-fluoro-7-methyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;lanthanum;tris(trifluoromethanesulfonic acid)?
The IUPAC name of 1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;5-fluoro-7-methyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;lanthanum;tris(trifluoromethanesulfonic acid) (CID 160552916) is 1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;5-fluoro-7-methyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;lanthanum;tris(trifluoromethanesulfonic acid).
What is the SMILES notation for 1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;5-fluoro-7-methyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;lanthanum;tris(trifluoromethanesulfonic acid)?
The canonical SMILES for 1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;5-fluoro-7-methyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;lanthanum;tris(trifluoromethanesulfonic acid) is CN1Cc2cnc(C3CCOCC3)n2C(F)C1=O.CNCc1cnc(C2CCOCC2)n1C(F)C(C)=O.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.[La].
What is the InChIKey of 1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;5-fluoro-7-methyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;lanthanum;tris(trifluoromethanesulfonic acid)?
The InChIKey is TZBZAVVGUDSCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2.C12H16FN3O2.3CHF3O3S.La/c1-9(18)12(14)17-11(7-15-2)8-16-13(17)10-3-5-19-6-4-10;1-15-7-9-6-14-11(8-2-4-18-5-3-8)16(9)10(13)12(15)17;3*2-1(3,4)8(5,6)7;/h8,10,12,15H,3-7H2,1-2H3;6,8,10H,2-5,7H2,1H3;3*(H,5,6,7);.
What are the key properties of 1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;5-fluoro-7-methyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;lanthanum;tris(trifluoromethanesulfonic acid)?
1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;5-fluoro-7-methyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;lanthanum;tris(trifluoromethanesulfonic acid) has a molecular weight of 1111.73 g/mol, XLogP of 3.95, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;5-fluoro-7-methyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;lanthanum;tris(trifluoromethanesulfonic acid) is sourced from PubChem (CID 160552916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).