methyl 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetate;2,2,2-trifluoroacetic acid

C17H20F3N3O5 — CID 155089767

IUPACmethyl 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)Cc1ccc(N2C[C@@H]3CNCCN3C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N3O3.C2HF3O2/c1-21-14(19)8-11-2-4-12(5-3-11)18-10-13-9-16-6-7-17(13)15(18)20;3-2(4,5)1(6)7/h2-5,13,16H,6-10H2,1H3;(H,6,7)/t13-;/m0./s1
InChIKeyHPYIGTYHUCBPEG-ZOWNYOTGSA-N
MW403.36 g/mol
LogP1.25
Rot. Bonds3

About methyl 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetate;2,2,2-trifluoroacetic acid

methyl 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 155089767) has the molecular formula C17H20F3N3O5 and a molecular weight of 403.36 g/mol. Its IUPAC name is methyl 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetate;2,2,2-trifluoroacetic acid
PubChem CID155089767
Molecular FormulaC17H20F3N3O5
Molecular Weight403.36 g/mol
Exact Mass403.14
IUPAC Namemethyl 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)Cc1ccc(N2C[C@@H]3CNCCN3C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N3O3.C2HF3O2/c1-21-14(19)8-11-2-4-12(5-3-11)18-10-13-9-16-6-7-17(13)15(18)20;3-2(4,5)1(6)7/h2-5,13,16H,6-10H2,1H3;(H,6,7)/t13-;/m0./s1
InChIKeyHPYIGTYHUCBPEG-ZOWNYOTGSA-N
XLogP1.25
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetate;2,2,2-trifluoroacetic acid (CID 155089767) is methyl 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetate;2,2,2-trifluoroacetic acid is COC(=O)Cc1ccc(N2C[C@@H]3CNCCN3C2=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is HPYIGTYHUCBPEG-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H19N3O3.C2HF3O2/c1-21-14(19)8-11-2-4-12(5-3-11)18-10-13-9-16-6-7-17(13)15(18)20;3-2(4,5)1(6)7/h2-5,13,16H,6-10H2,1H3;(H,6,7)/t13-;/m0./s1.
What are the key properties of methyl 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetate;2,2,2-trifluoroacetic acid?
methyl 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 403.36 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155089767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).