4-[[3-[3-(2,2-dimethyl-1,3-oxazolidin-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

C27H28FN7O3 — CID 140912424

IUPAC4-[[3-[3-(2,2-dimethyl-1,3-oxazolidin-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)N3)n21
InChIInChI=1S/C27H28FN7O3/c1-15-12-34(13-23-31-32-24(35(15)23)22-14-38-27(2,3)29-22)26(37)19-10-16(8-9-20(19)28)11-21-17-6-4-5-7-18(17)25(36)33-30-21/h4-10,15,22,29H,11-14H2,1-3H3,(H,33,36)
InChIKeyJGAXVLCYYAVBSP-UHFFFAOYSA-N
MW517.57 g/mol
LogP2.86
Rot. Bonds4

About 4-[[3-[3-(2,2-dimethyl-1,3-oxazolidin-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-oxazolidin-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 140912424) has the molecular formula C27H28FN7O3 and a molecular weight of 517.57 g/mol. Its IUPAC name is 4-[[3-[3-(2,2-dimethyl-1,3-oxazolidin-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-oxazolidin-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 CID140912424
Molecular FormulaC27H28FN7O3
Molecular Weight517.57 g/mol
Exact Mass517.22
IUPAC Name4-[[3-[3-(2,2-dimethyl-1,3-oxazolidin-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)N3)n21
InChIInChI=1S/C27H28FN7O3/c1-15-12-34(13-23-31-32-24(35(15)23)22-14-38-27(2,3)29-22)26(37)19-10-16(8-9-20(19)28)11-21-17-6-4-5-7-18(17)25(36)33-30-21/h4-10,15,22,29H,11-14H2,1-3H3,(H,33,36)
InChIKeyJGAXVLCYYAVBSP-UHFFFAOYSA-N
XLogP2.86
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[3-[3-(2,2-dimethyl-1,3-oxazolidin-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-oxazolidin-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-oxazolidin-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 140912424) is 4-[[3-[3-(2,2-dimethyl-1,3-oxazolidin-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-oxazolidin-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-oxazolidin-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)N3)n21.
What is the InChIKey of 4-[[3-[3-(2,2-dimethyl-1,3-oxazolidin-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 JGAXVLCYYAVBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O3/c1-15-12-34(13-23-31-32-24(35(15)23)22-14-38-27(2,3)29-22)26(37)19-10-16(8-9-20(19)28)11-21-17-6-4-5-7-18(17)25(36)33-30-21/h4-10,15,22,29H,11-14H2,1-3H3,(H,33,36).
What are the key properties of 4-[[3-[3-(2,2-dimethyl-1,3-oxazolidin-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-oxazolidin-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 517.57 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 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-oxazolidin-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 140912424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).