tert-butyl 4-[7-[2-fluoro-5-[(4-oxo-1H-phthalazin-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

C32H36FN7O5 — CID 155295491

IUPACtert-butyl 4-[7-[2-fluoro-5-[(4-oxo-1H-phthalazin-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
SMILESCC1CN(C(=O)c2cc(CC3N=NC(=O)c4ccccc43)ccc2F)Cc2nnc(C3COC(C)(C)N3C(=O)OC(C)(C)C)n21
InChIInChI=1S/C32H36FN7O5/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/h7-13,18,24-25H,14-17H2,1-6H3
InChIKeyAYXROXWJJDSZTJ-UHFFFAOYSA-N
MW617.68 g/mol
LogP5.57
Rot. Bonds4

About tert-butyl 4-[7-[2-fluoro-5-[(4-oxo-1H-phthalazin-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-oxo-1H-phthalazin-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 155295491) has the molecular formula C32H36FN7O5 and a molecular weight of 617.68 g/mol. Its IUPAC name is tert-butyl 4-[7-[2-fluoro-5-[(4-oxo-1H-phthalazin-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 Nametert-butyl 4-[7-[2-fluoro-5-[(4-oxo-1H-phthalazin-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 CID155295491
Molecular FormulaC32H36FN7O5
Molecular Weight617.68 g/mol
Exact Mass617.28
IUPAC Nametert-butyl 4-[7-[2-fluoro-5-[(4-oxo-1H-phthalazin-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
SMILESCC1CN(C(=O)c2cc(CC3N=NC(=O)c4ccccc43)ccc2F)Cc2nnc(C3COC(C)(C)N3C(=O)OC(C)(C)C)n21
InChIInChI=1S/C32H36FN7O5/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/h7-13,18,24-25H,14-17H2,1-6H3
InChIKeyAYXROXWJJDSZTJ-UHFFFAOYSA-N
XLogP5.57
TPSA131.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[7-[2-fluoro-5-[(4-oxo-1H-phthalazin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[2-fluoro-5-[(4-oxo-1H-phthalazin-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-oxo-1H-phthalazin-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 155295491) is tert-butyl 4-[7-[2-fluoro-5-[(4-oxo-1H-phthalazin-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-oxo-1H-phthalazin-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-oxo-1H-phthalazin-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(CC3N=NC(=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-oxo-1H-phthalazin-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 AYXROXWJJDSZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN7O5/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/h7-13,18,24-25H,14-17H2,1-6H3.
What are the key properties of tert-butyl 4-[7-[2-fluoro-5-[(4-oxo-1H-phthalazin-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-oxo-1H-phthalazin-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 617.68 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[2-fluoro-5-[(4-oxo-1H-phthalazin-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 155295491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).