ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate

C25H22FN5O4 — CID 56832629

IUPACethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate
SMILESCCOC(=O)c1cnc2n1CCN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIInChI=1S/C25H22FN5O4/c1-2-35-25(34)21-13-27-22-14-30(9-10-31(21)22)24(33)18-11-15(7-8-19(18)26)12-20-16-5-3-4-6-17(16)23(32)29-28-20/h3-8,11,13H,2,9-10,12,14H2,1H3,(H,29,32)
InChIKeyMUAHELSBFBMLBP-UHFFFAOYSA-N
MW475.48 g/mol
LogP2.68
Rot. Bonds5

About ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate

ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate (PubChem CID 56832629) has the molecular formula C25H22FN5O4 and a molecular weight of 475.48 g/mol. Its IUPAC name is ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate
PubChem CID56832629
Molecular FormulaC25H22FN5O4
Molecular Weight475.48 g/mol
Exact Mass475.17
IUPAC Nameethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate
SMILESCCOC(=O)c1cnc2n1CCN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIInChI=1S/C25H22FN5O4/c1-2-35-25(34)21-13-27-22-14-30(9-10-31(21)22)24(33)18-11-15(7-8-19(18)26)12-20-16-5-3-4-6-17(16)23(32)29-28-20/h3-8,11,13H,2,9-10,12,14H2,1H3,(H,29,32)
InChIKeyMUAHELSBFBMLBP-UHFFFAOYSA-N
XLogP2.68
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate?
The IUPAC name of ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate (CID 56832629) is ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate.
What is the SMILES notation for ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate?
The canonical SMILES for ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate is CCOC(=O)c1cnc2n1CCN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2.
What is the InChIKey of ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate?
The InChIKey is MUAHELSBFBMLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O4/c1-2-35-25(34)21-13-27-22-14-30(9-10-31(21)22)24(33)18-11-15(7-8-19(18)26)12-20-16-5-3-4-6-17(16)23(32)29-28-20/h3-8,11,13H,2,9-10,12,14H2,1H3,(H,29,32).
What are the key properties of ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate?
ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate has a molecular weight of 475.48 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylate is sourced from PubChem (CID 56832629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).