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

C27H27FN6O4 — CID 140912421

IUPAC4-[[3-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C3COC(C)(C)O3)n21
InChIInChI=1S/C27H27FN6O4/c1-15-12-33(13-23-30-31-24(34(15)23)22-14-37-27(2,3)38-22)26(36)19-10-16(8-9-20(19)28)11-21-17-6-4-5-7-18(17)25(35)32-29-21/h4-10,15,22H,11-14H2,1-3H3,(H,32,35)
InChIKeyLWESULBNIZPVGE-UHFFFAOYSA-N
MW518.55 g/mol
LogP3.29
Rot. Bonds4

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

4-[[3-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 140912421) has the molecular formula C27H27FN6O4 and a molecular weight of 518.55 g/mol. Its IUPAC name is 4-[[3-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID140912421
Molecular FormulaC27H27FN6O4
Molecular Weight518.55 g/mol
Exact Mass518.21
IUPAC Name4-[[3-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C3COC(C)(C)O3)n21
InChIInChI=1S/C27H27FN6O4/c1-15-12-33(13-23-30-31-24(34(15)23)22-14-37-27(2,3)38-22)26(36)19-10-16(8-9-20(19)28)11-21-17-6-4-5-7-18(17)25(35)32-29-21/h4-10,15,22H,11-14H2,1-3H3,(H,32,35)
InChIKeyLWESULBNIZPVGE-UHFFFAOYSA-N
XLogP3.29
TPSA115.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 140912421) is 4-[[3-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C3COC(C)(C)O3)n21.
What is the InChIKey of 4-[[3-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is LWESULBNIZPVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O4/c1-15-12-33(13-23-30-31-24(34(15)23)22-14-37-27(2,3)38-22)26(36)19-10-16(8-9-20(19)28)11-21-17-6-4-5-7-18(17)25(35)32-29-21/h4-10,15,22H,11-14H2,1-3H3,(H,32,35).
What are the key properties of 4-[[3-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 518.55 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 140912421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).