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

C24H23FN6O2 — CID 118944553

IUPAC4-[[4-fluoro-3-(3,5,5-trimethyl-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESCc1nnc2n1C(C)(C)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIInChI=1S/C24H23FN6O2/c1-14-26-28-21-12-30(13-24(2,3)31(14)21)23(33)18-10-15(8-9-19(18)25)11-20-16-6-4-5-7-17(16)22(32)29-27-20/h4-10H,11-13H2,1-3H3,(H,29,32)
InChIKeyKJDJQKIFIWVKOS-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.94
Rot. Bonds3

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

4-[[4-fluoro-3-(3,5,5-trimethyl-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 118944553) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(3,5,5-trimethyl-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-(3,5,5-trimethyl-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID118944553
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name4-[[4-fluoro-3-(3,5,5-trimethyl-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESCc1nnc2n1C(C)(C)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIInChI=1S/C24H23FN6O2/c1-14-26-28-21-12-30(13-24(2,3)31(14)21)23(33)18-10-15(8-9-19(18)25)11-20-16-6-4-5-7-17(16)22(32)29-27-20/h4-10H,11-13H2,1-3H3,(H,29,32)
InChIKeyKJDJQKIFIWVKOS-UHFFFAOYSA-N
XLogP2.94
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[[4-fluoro-3-(3-methoxy-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 129262094
4-[[4-fluoro-3-[3-(2-hydroxypropan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 129261549
4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 56833254
4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
CID 161356670
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
4-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 72736758
4-[[4-fluoro-3-[5-methoxy-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 73052004
4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
ethyl 7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate
CID 140912470
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(3,5,5-trimethyl-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-(3,5,5-trimethyl-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (CID 118944553) is 4-[[4-fluoro-3-(3,5,5-trimethyl-6,8-dihydro-[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-(3,5,5-trimethyl-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-(3,5,5-trimethyl-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is Cc1nnc2n1C(C)(C)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2.
What is the InChIKey of 4-[[4-fluoro-3-(3,5,5-trimethyl-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is KJDJQKIFIWVKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-14-26-28-21-12-30(13-24(2,3)31(14)21)23(33)18-10-15(8-9-19(18)25)11-20-16-6-4-5-7-17(16)22(32)29-27-20/h4-10H,11-13H2,1-3H3,(H,29,32).
What are the key properties of 4-[[4-fluoro-3-(3,5,5-trimethyl-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-(3,5,5-trimethyl-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 446.49 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-(3,5,5-trimethyl-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 118944553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).