7-(4-methylimidazol-1-yl)-2-[(2S)-1-[(2,2,3,3-tetrafluoro-1-benzofuran-4-yl)oxy]propan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

C23H20F4N4O4 — CID 88959619

IUPAC7-(4-methylimidazol-1-yl)-2-[(2S)-1-[(2,2,3,3-tetrafluoro-1-benzofuran-4-yl)oxy]propan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)COc2cccc4c2C(F)(F)C(F)(F)O4)C3=O)cn1
InChIInChI=1S/C23H20F4N4O4/c1-13-10-29(12-28-13)15-6-7-16-21(33)30(8-9-31(16)20(15)32)14(2)11-34-17-4-3-5-18-19(17)22(24,25)23(26,27)35-18/h3-7,10,12,14H,8-9,11H2,1-2H3/t14-/m0/s1
InChIKeyHQJKLBDFDAAMMP-AWEZNQCLSA-N
MW492.43 g/mol
LogP3.34
Rot. Bonds5

About 7-(4-methylimidazol-1-yl)-2-[(2S)-1-[(2,2,3,3-tetrafluoro-1-benzofuran-4-yl)oxy]propan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

7-(4-methylimidazol-1-yl)-2-[(2S)-1-[(2,2,3,3-tetrafluoro-1-benzofuran-4-yl)oxy]propan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 88959619) has the molecular formula C23H20F4N4O4 and a molecular weight of 492.43 g/mol. Its IUPAC name is 7-(4-methylimidazol-1-yl)-2-[(2S)-1-[(2,2,3,3-tetrafluoro-1-benzofuran-4-yl)oxy]propan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

Compound Name7-(4-methylimidazol-1-yl)-2-[(2S)-1-[(2,2,3,3-tetrafluoro-1-benzofuran-4-yl)oxy]propan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
PubChem CID88959619
Molecular FormulaC23H20F4N4O4
Molecular Weight492.43 g/mol
Exact Mass492.14
IUPAC Name7-(4-methylimidazol-1-yl)-2-[(2S)-1-[(2,2,3,3-tetrafluoro-1-benzofuran-4-yl)oxy]propan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)COc2cccc4c2C(F)(F)C(F)(F)O4)C3=O)cn1
InChIInChI=1S/C23H20F4N4O4/c1-13-10-29(12-28-13)15-6-7-16-21(33)30(8-9-31(16)20(15)32)14(2)11-34-17-4-3-5-18-19(17)22(24,25)23(26,27)35-18/h3-7,10,12,14H,8-9,11H2,1-2H3/t14-/m0/s1
InChIKeyHQJKLBDFDAAMMP-AWEZNQCLSA-N
XLogP3.34
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylimidazol-1-yl)-2-[(2S)-1-[(2,2,3,3-tetrafluoro-1-benzofuran-4-yl)oxy]propan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The IUPAC name of 7-(4-methylimidazol-1-yl)-2-[(2S)-1-[(2,2,3,3-tetrafluoro-1-benzofuran-4-yl)oxy]propan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (CID 88959619) is 7-(4-methylimidazol-1-yl)-2-[(2S)-1-[(2,2,3,3-tetrafluoro-1-benzofuran-4-yl)oxy]propan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.
What is the SMILES notation for 7-(4-methylimidazol-1-yl)-2-[(2S)-1-[(2,2,3,3-tetrafluoro-1-benzofuran-4-yl)oxy]propan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The canonical SMILES for 7-(4-methylimidazol-1-yl)-2-[(2S)-1-[(2,2,3,3-tetrafluoro-1-benzofuran-4-yl)oxy]propan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)COc2cccc4c2C(F)(F)C(F)(F)O4)C3=O)cn1.
What is the InChIKey of 7-(4-methylimidazol-1-yl)-2-[(2S)-1-[(2,2,3,3-tetrafluoro-1-benzofuran-4-yl)oxy]propan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The InChIKey is HQJKLBDFDAAMMP-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20F4N4O4/c1-13-10-29(12-28-13)15-6-7-16-21(33)30(8-9-31(16)20(15)32)14(2)11-34-17-4-3-5-18-19(17)22(24,25)23(26,27)35-18/h3-7,10,12,14H,8-9,11H2,1-2H3/t14-/m0/s1.
What are the key properties of 7-(4-methylimidazol-1-yl)-2-[(2S)-1-[(2,2,3,3-tetrafluoro-1-benzofuran-4-yl)oxy]propan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
7-(4-methylimidazol-1-yl)-2-[(2S)-1-[(2,2,3,3-tetrafluoro-1-benzofuran-4-yl)oxy]propan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 492.43 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylimidazol-1-yl)-2-[(2S)-1-[(2,2,3,3-tetrafluoro-1-benzofuran-4-yl)oxy]propan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 88959619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).