tert-butyl 4-[7-[2-fluoro-5-[(4-hydroxy-3,4-dihydrophthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C32H38FN7O5 — CID 145316448

About tert-butyl 4-[7-[2-fluoro-5-[(4-hydroxy-3,4-dihydrophthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[7-[2-fluoro-5-[(4-hydroxy-3,4-dihydrophthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 145316448) has the molecular formula C32H38FN7O5 and a molecular weight of 619.70 g/mol. Its IUPAC name is tert-butyl 4-[7-[2-fluoro-5-[(4-hydroxy-3,4-dihydrophthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-[2-fluoro-5-[(4-hydroxy-3,4-dihydrophthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 145316448
• Molecular Formula: C32H38FN7O5
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.29
• IUPAC Name: tert-butyl 4-[7-[2-fluoro-5-[(4-hydroxy-3,4-dihydrophthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CC1CN(C(=O)c2cc(CC3=NNC(O)c4ccccc43)ccc2F)Cc2nnc(C3COC(C)(C)N3C(=O)OC(C)(C)C)n21
• InChI: InChI=1S/C32H38FN7O5/c1-18-15-38(16-26-35-36-27(39(18)26)25-17-44-32(5,6)40(25)30(43)45-31(2,3)4)29(42)22-13-19(11-12-23(22)33)14-24-20-9-7-8-10-21(20)28(41)37-34-24/h7-13,18,25,28,37,41H,14-17H2,1-6H3
• InChIKey: NSRQWMFZJXWXNG-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 134.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[2-fluoro-5-[(4-hydroxy-3,4-dihydrophthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl 4-[7-[2-fluoro-5-[(4-hydroxy-3,4-dihydrophthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 145316448) is tert-butyl 4-[7-[2-fluoro-5-[(4-hydroxy-3,4-dihydrophthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-[2-fluoro-5-[(4-hydroxy-3,4-dihydrophthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl 4-[7-[2-fluoro-5-[(4-hydroxy-3,4-dihydrophthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC1CN(C(=O)c2cc(CC3=NNC(O)c4ccccc43)ccc2F)Cc2nnc(C3COC(C)(C)N3C(=O)OC(C)(C)C)n21.

What is the InChIKey of tert-butyl 4-[7-[2-fluoro-5-[(4-hydroxy-3,4-dihydrophthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is NSRQWMFZJXWXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN7O5/c1-18-15-38(16-26-35-36-27(39(18)26)25-17-44-32(5,6)40(25)30(43)45-31(2,3)4)29(42)22-13-19(11-12-23(22)33)14-24-20-9-7-8-10-21(20)28(41)37-34-24/h7-13,18,25,28,37,41H,14-17H2,1-6H3.

What are the key properties of tert-butyl 4-[7-[2-fluoro-5-[(4-hydroxy-3,4-dihydrophthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl 4-[7-[2-fluoro-5-[(4-hydroxy-3,4-dihydrophthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 619.70 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[2-fluoro-5-[(4-hydroxy-3,4-dihydrophthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 145316448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).