tert-butyl 8-(5-formylfuran-2-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate

C19H22N2O4 — CID 169335178

IUPACtert-butyl 8-(5-formylfuran-2-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNc2cc(-c3ccc(C=O)o3)ccc2C1
InChIInChI=1S/C19H22N2O4/c1-19(2,3)25-18(23)21-9-8-20-16-10-13(4-5-14(16)11-21)17-7-6-15(12-22)24-17/h4-7,10,12,20H,8-9,11H2,1-3H3
InChIKeyOMSXYWVCMJWRCS-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.92
Rot. Bonds2

About tert-butyl 8-(5-formylfuran-2-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate

tert-butyl 8-(5-formylfuran-2-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate (PubChem CID 169335178) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is tert-butyl 8-(5-formylfuran-2-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(5-formylfuran-2-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
PubChem CID169335178
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Nametert-butyl 8-(5-formylfuran-2-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNc2cc(-c3ccc(C=O)o3)ccc2C1
InChIInChI=1S/C19H22N2O4/c1-19(2,3)25-18(23)21-9-8-20-16-10-13(4-5-14(16)11-21)17-7-6-15(12-22)24-17/h4-7,10,12,20H,8-9,11H2,1-3H3
InChIKeyOMSXYWVCMJWRCS-UHFFFAOYSA-N
XLogP3.92
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-(5-formylfuran-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
CID 169335463
4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,5-tetrahydro-1,4-benzodiazepine-8-carboxylic acid
CID 154577662
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 6-(5-formylfuran-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 169333280
tert-butyl 2-[3-(5-formylfuran-2-yl)carbazol-9-yl]acetate
CID 169334623
tert-butyl 4-[2-(5-formylfuran-2-yl)-3-methylbenzoyl]piperazine-1-carboxylate
CID 169334058
tert-butyl 1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate
CID 154336197
tert-butyl 4-[[2-fluoro-6-(5-formylfuran-2-yl)anilino]methyl]piperidine-1-carboxylate
CID 169334019
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
5-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde
CID 169334739
tert-butyl N-[3-(5-formylfuran-2-yl)phenyl]-N-methylcarbamate
CID 156536295

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(5-formylfuran-2-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate?
The IUPAC name of tert-butyl 8-(5-formylfuran-2-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate (CID 169335178) is tert-butyl 8-(5-formylfuran-2-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 8-(5-formylfuran-2-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate?
The canonical SMILES for tert-butyl 8-(5-formylfuran-2-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate is CC(C)(C)OC(=O)N1CCNc2cc(-c3ccc(C=O)o3)ccc2C1.
What is the InChIKey of tert-butyl 8-(5-formylfuran-2-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate?
The InChIKey is OMSXYWVCMJWRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-19(2,3)25-18(23)21-9-8-20-16-10-13(4-5-14(16)11-21)17-7-6-15(12-22)24-17/h4-7,10,12,20H,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 8-(5-formylfuran-2-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate?
tert-butyl 8-(5-formylfuran-2-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(5-formylfuran-2-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 169335178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).