7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide

C25H24FN7O4 — CID 129261987

IUPAC7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
SMILESCOCCNC(=O)c1nnc2n1CCN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIInChI=1S/C25H24FN7O4/c1-37-11-8-27-24(35)22-30-29-21-14-32(9-10-33(21)22)25(36)18-12-15(6-7-19(18)26)13-20-16-4-2-3-5-17(16)23(34)31-28-20/h2-7,12H,8-11,13-14H2,1H3,(H,27,35)(H,31,34)
InChIKeyYTHCKJHQLZGRSP-UHFFFAOYSA-N
MW505.51 g/mol
LogP1.28
Rot. Bonds7

About 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide

7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide (PubChem CID 129261987) has the molecular formula C25H24FN7O4 and a molecular weight of 505.51 g/mol. Its IUPAC name is 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
PubChem CID129261987
Molecular FormulaC25H24FN7O4
Molecular Weight505.51 g/mol
Exact Mass505.19
IUPAC Name7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
SMILESCOCCNC(=O)c1nnc2n1CCN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIInChI=1S/C25H24FN7O4/c1-37-11-8-27-24(35)22-30-29-21-14-32(9-10-33(21)22)25(36)18-12-15(6-7-19(18)26)13-20-16-4-2-3-5-17(16)23(34)31-28-20/h2-7,12H,8-11,13-14H2,1H3,(H,27,35)(H,31,34)
InChIKeyYTHCKJHQLZGRSP-UHFFFAOYSA-N
XLogP1.28
TPSA135.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?
The IUPAC name of 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide (CID 129261987) is 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide.
What is the SMILES notation for 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?
The canonical SMILES for 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide is COCCNC(=O)c1nnc2n1CCN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2.
What is the InChIKey of 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?
The InChIKey is YTHCKJHQLZGRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O4/c1-37-11-8-27-24(35)22-30-29-21-14-32(9-10-33(21)22)25(36)18-12-15(6-7-19(18)26)13-20-16-4-2-3-5-17(16)23(34)31-28-20/h2-7,12H,8-11,13-14H2,1H3,(H,27,35)(H,31,34).
What are the key properties of 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide?
7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide has a molecular weight of 505.51 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-(2-methoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide is sourced from PubChem (CID 129261987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).