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]-4H-phthalazin-1-one

C27H28FN7O3 — CID 155295493

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]-4H-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]-4H-phthalazin-1-one (PubChem CID 155295493) 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]-4H-phthalazin-1-one.

Molecular Properties

• Compound Name: 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]-4H-phthalazin-1-one
• PubChem CID: 155295493
• Molecular Formula: C27H28FN7O3
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.22
• IUPAC Name: 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]-4H-phthalazin-1-one
• SMILES: CC1CN(C(=O)c2cc(CC3N=NC(=O)c4ccccc43)ccc2F)Cc2nnc(C3COC(C)(C)N3)n21
• InChI: 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/h4-10,15,21-22,29H,11-14H2,1-3H3
• InChIKey: JEWOKFIYXUYKBN-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 114.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-4H-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]-4H-phthalazin-1-one (CID 155295493) 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]-4H-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]-4H-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]-4H-phthalazin-1-one is CC1CN(C(=O)c2cc(CC3N=NC(=O)c4ccccc43)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]-4H-phthalazin-1-one?

The InChIKey is JEWOKFIYXUYKBN-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/h4-10,15,21-22,29H,11-14H2,1-3H3.

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]-4H-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]-4H-phthalazin-1-one has a molecular weight of 517.57 g/mol, XLogP of 3.92, 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-oxazolidin-4-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-4H-phthalazin-1-one is sourced from PubChem (CID 155295493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).