tert-butyl 7-(5-formylfuran-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate

C19H20N2O5 — CID 169335463

IUPACtert-butyl 7-(5-formylfuran-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)Nc2ccc(-c3ccc(C=O)o3)cc2C1
InChIInChI=1S/C19H20N2O5/c1-19(2,3)26-18(24)21-9-13-8-12(16-7-5-14(11-22)25-16)4-6-15(13)20-17(23)10-21/h4-8,11H,9-10H2,1-3H3,(H,20,23)
InChIKeyALGXTJMFFCHHLX-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.45
Rot. Bonds2

About tert-butyl 7-(5-formylfuran-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate

tert-butyl 7-(5-formylfuran-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate (PubChem CID 169335463) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is tert-butyl 7-(5-formylfuran-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(5-formylfuran-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
PubChem CID169335463
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Nametert-butyl 7-(5-formylfuran-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)Nc2ccc(-c3ccc(C=O)o3)cc2C1
InChIInChI=1S/C19H20N2O5/c1-19(2,3)26-18(24)21-9-13-8-12(16-7-5-14(11-22)25-16)4-6-15(13)20-17(23)10-21/h4-8,11H,9-10H2,1-3H3,(H,20,23)
InChIKeyALGXTJMFFCHHLX-UHFFFAOYSA-N
XLogP3.45
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 7-(5-formylfuran-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate with MolForge

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Related Compounds

tert-butyl 8-(5-formylfuran-2-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
CID 169335178
tert-butyl 6-(5-formylfuran-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 169333280
tert-butyl 4-[4-(5-formylfuran-2-yl)-2-methylphenyl]piperazine-1-carboxylate
CID 169334378
tert-butyl 6-(5-formylfuran-2-yl)-3,3-dimethyl-2H-indole-1-carboxylate
CID 169332941
tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
CID 168605256
tert-butyl 2-oxo-7-(1,2,2-tricyanoethenylamino)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
CID 168610028
tert-butyl 3,5-dioxopiperazine-1-carboxylate;methanol;piperazine-2,6-dione
CID 160911795
tert-butyl 4-[2-(5-formylfuran-2-yl)-3-methylbenzoyl]piperazine-1-carboxylate
CID 169334058
tert-butyl 4-[[2-fluoro-6-(5-formylfuran-2-yl)anilino]methyl]piperidine-1-carboxylate
CID 169334019
tert-butyl 2-[3-(5-formylfuran-2-yl)carbazol-9-yl]acetate
CID 169334623
tert-butyl N-[3-(5-formylfuran-2-yl)phenyl]-N-methylcarbamate
CID 156536295
tert-butyl 3-(2-hydroxypropan-2-yl)-5-oxopiperazine-1-carboxylate;ethane
CID 169255055

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(5-formylfuran-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate?
The IUPAC name of tert-butyl 7-(5-formylfuran-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate (CID 169335463) is tert-butyl 7-(5-formylfuran-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 7-(5-formylfuran-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate?
The canonical SMILES for tert-butyl 7-(5-formylfuran-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate is CC(C)(C)OC(=O)N1CC(=O)Nc2ccc(-c3ccc(C=O)o3)cc2C1.
What is the InChIKey of tert-butyl 7-(5-formylfuran-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate?
The InChIKey is ALGXTJMFFCHHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-19(2,3)26-18(24)21-9-13-8-12(16-7-5-14(11-22)25-16)4-6-15(13)20-17(23)10-21/h4-8,11H,9-10H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl 7-(5-formylfuran-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate?
tert-butyl 7-(5-formylfuran-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(5-formylfuran-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 169335463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).