tert-butyl N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-7,8-dihydro-6H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-prop-2-enylcarbamate

C22H27FN6O3 — CID 138516366

IUPACtert-butyl N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-7,8-dihydro-6H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)C1Cc2nncn2/C(=N\Cc2c(F)ccc3c2CCO3)N1
InChIInChI=1S/C22H27FN6O3/c1-5-9-28(21(30)32-22(2,3)4)18-11-19-27-25-13-29(19)20(26-18)24-12-15-14-8-10-31-17(14)7-6-16(15)23/h5-7,13,18H,1,8-12H2,2-4H3,(H,24,26)
InChIKeyLKWUFPYCKPDCTF-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.65
Rot. Bonds5

About tert-butyl N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-7,8-dihydro-6H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-prop-2-enylcarbamate

tert-butyl N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-7,8-dihydro-6H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-prop-2-enylcarbamate (PubChem CID 138516366) has the molecular formula C22H27FN6O3 and a molecular weight of 442.50 g/mol. Its IUPAC name is tert-butyl N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-7,8-dihydro-6H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-7,8-dihydro-6H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-prop-2-enylcarbamate
PubChem CID138516366
Molecular FormulaC22H27FN6O3
Molecular Weight442.50 g/mol
Exact Mass442.21
IUPAC Nametert-butyl N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-7,8-dihydro-6H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)C1Cc2nncn2/C(=N\Cc2c(F)ccc3c2CCO3)N1
InChIInChI=1S/C22H27FN6O3/c1-5-9-28(21(30)32-22(2,3)4)18-11-19-27-25-13-29(19)20(26-18)24-12-15-14-8-10-31-17(14)7-6-16(15)23/h5-7,13,18H,1,8-12H2,2-4H3,(H,24,26)
InChIKeyLKWUFPYCKPDCTF-UHFFFAOYSA-N
XLogP2.65
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-7,8-dihydro-6H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-7,8-dihydro-6H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-prop-2-enylcarbamate (CID 138516366) is tert-butyl N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-7,8-dihydro-6H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-7,8-dihydro-6H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-7,8-dihydro-6H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)C1Cc2nncn2/C(=N\Cc2c(F)ccc3c2CCO3)N1.
What is the InChIKey of tert-butyl N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-7,8-dihydro-6H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-prop-2-enylcarbamate?
The InChIKey is LKWUFPYCKPDCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O3/c1-5-9-28(21(30)32-22(2,3)4)18-11-19-27-25-13-29(19)20(26-18)24-12-15-14-8-10-31-17(14)7-6-16(15)23/h5-7,13,18H,1,8-12H2,2-4H3,(H,24,26).
What are the key properties of tert-butyl N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-7,8-dihydro-6H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-prop-2-enylcarbamate?
tert-butyl N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-7,8-dihydro-6H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-prop-2-enylcarbamate has a molecular weight of 442.50 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-7,8-dihydro-6H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 138516366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).