tert-butyl 2-[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]pyrrolidine-1-carboxylate

C31H34FN7O4 — CID 155295494

IUPACtert-butyl 2-[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]pyrrolidine-1-carboxylate
SMILESCC1CN(C(=O)c2cc(CC3N=NC(=O)c4ccccc43)ccc2F)Cc2nnc(C3CCCN3C(=O)OC(C)(C)C)n21
InChIInChI=1S/C31H34FN7O4/c1-18-16-37(17-26-34-35-27(39(18)26)25-10-7-13-38(25)30(42)43-31(2,3)4)29(41)22-14-19(11-12-23(22)32)15-24-20-8-5-6-9-21(20)28(40)36-33-24/h5-6,8-9,11-12,14,18,24-25H,7,10,13,15-17H2,1-4H3
InChIKeyNJGYCWRDZRMLDF-UHFFFAOYSA-N
MW587.66 g/mol
LogP5.60
Rot. Bonds4

About tert-butyl 2-[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]pyrrolidine-1-carboxylate

tert-butyl 2-[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]pyrrolidine-1-carboxylate (PubChem CID 155295494) has the molecular formula C31H34FN7O4 and a molecular weight of 587.66 g/mol. Its IUPAC name is tert-butyl 2-[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]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[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]pyrrolidine-1-carboxylate
PubChem CID155295494
Molecular FormulaC31H34FN7O4
Molecular Weight587.66 g/mol
Exact Mass587.27
IUPAC Nametert-butyl 2-[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]pyrrolidine-1-carboxylate
SMILESCC1CN(C(=O)c2cc(CC3N=NC(=O)c4ccccc43)ccc2F)Cc2nnc(C3CCCN3C(=O)OC(C)(C)C)n21
InChIInChI=1S/C31H34FN7O4/c1-18-16-37(17-26-34-35-27(39(18)26)25-10-7-13-38(25)30(42)43-31(2,3)4)29(41)22-14-19(11-12-23(22)32)15-24-20-8-5-6-9-21(20)28(40)36-33-24/h5-6,8-9,11-12,14,18,24-25H,7,10,13,15-17H2,1-4H3
InChIKeyNJGYCWRDZRMLDF-UHFFFAOYSA-N
XLogP5.60
TPSA122.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.66
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[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]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[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]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[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]pyrrolidine-1-carboxylate (CID 155295494) is tert-butyl 2-[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]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[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]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[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]pyrrolidine-1-carboxylate is CC1CN(C(=O)c2cc(CC3N=NC(=O)c4ccccc43)ccc2F)Cc2nnc(C3CCCN3C(=O)OC(C)(C)C)n21.
What is the InChIKey of tert-butyl 2-[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]pyrrolidine-1-carboxylate?
The InChIKey is NJGYCWRDZRMLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O4/c1-18-16-37(17-26-34-35-27(39(18)26)25-10-7-13-38(25)30(42)43-31(2,3)4)29(41)22-14-19(11-12-23(22)32)15-24-20-8-5-6-9-21(20)28(40)36-33-24/h5-6,8-9,11-12,14,18,24-25H,7,10,13,15-17H2,1-4H3.
What are the key properties of tert-butyl 2-[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]pyrrolidine-1-carboxylate?
tert-butyl 2-[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]pyrrolidine-1-carboxylate has a molecular weight of 587.66 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[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]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155295494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).