4-[[4-fluoro-3-[3-(1H-imidazol-5-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C25H21FN8O2 — CID 140912431

IUPAC4-[[4-fluoro-3-[3-(1H-imidazol-5-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3cnc[nH]3)n21
InChIInChI=1S/C25H21FN8O2/c1-14-11-33(12-22-30-31-23(34(14)22)21-10-27-13-28-21)25(36)18-8-15(6-7-19(18)26)9-20-16-4-2-3-5-17(16)24(35)32-29-20/h2-8,10,13-14H,9,11-12H2,1H3,(H,27,28)(H,32,35)
InChIKeyWCCZKRJEHHEQLR-UHFFFAOYSA-N
MW484.50 g/mol
LogP2.85
Rot. Bonds4

About 4-[[4-fluoro-3-[3-(1H-imidazol-5-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[3-(1H-imidazol-5-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 140912431) has the molecular formula C25H21FN8O2 and a molecular weight of 484.50 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[3-(1H-imidazol-5-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[3-(1H-imidazol-5-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID140912431
Molecular FormulaC25H21FN8O2
Molecular Weight484.50 g/mol
Exact Mass484.18
IUPAC Name4-[[4-fluoro-3-[3-(1H-imidazol-5-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3cnc[nH]3)n21
InChIInChI=1S/C25H21FN8O2/c1-14-11-33(12-22-30-31-23(34(14)22)21-10-27-13-28-21)25(36)18-8-15(6-7-19(18)26)9-20-16-4-2-3-5-17(16)24(35)32-29-20/h2-8,10,13-14H,9,11-12H2,1H3,(H,27,28)(H,32,35)
InChIKeyWCCZKRJEHHEQLR-UHFFFAOYSA-N
XLogP2.85
TPSA125.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-fluoro-3-[3-(1H-imidazol-5-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[3-(1H-imidazol-5-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[3-(1H-imidazol-5-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 140912431) is 4-[[4-fluoro-3-[3-(1H-imidazol-5-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[3-(1H-imidazol-5-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[3-(1H-imidazol-5-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3cnc[nH]3)n21.
What is the InChIKey of 4-[[4-fluoro-3-[3-(1H-imidazol-5-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is WCCZKRJEHHEQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN8O2/c1-14-11-33(12-22-30-31-23(34(14)22)21-10-27-13-28-21)25(36)18-8-15(6-7-19(18)26)9-20-16-4-2-3-5-17(16)24(35)32-29-20/h2-8,10,13-14H,9,11-12H2,1H3,(H,27,28)(H,32,35).
What are the key properties of 4-[[4-fluoro-3-[3-(1H-imidazol-5-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[3-(1H-imidazol-5-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 484.50 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[3-(1H-imidazol-5-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 140912431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).