ethyl 3-(2,5-dioxo-1-prop-2-enyl-3H-1,4-benzodiazepin-4-yl)propanoate

C17H20N2O4 — CID 70067095

IUPACethyl 3-(2,5-dioxo-1-prop-2-enyl-3H-1,4-benzodiazepin-4-yl)propanoate
SMILESC=CCN1C(=O)CN(CCC(=O)OCC)C(=O)c2ccccc21
InChIInChI=1S/C17H20N2O4/c1-3-10-19-14-8-6-5-7-13(14)17(22)18(12-15(19)20)11-9-16(21)23-4-2/h3,5-8H,1,4,9-12H2,2H3
InChIKeyFLSPCHLGYISXPG-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.61
Rot. Bonds6

About ethyl 3-(2,5-dioxo-1-prop-2-enyl-3H-1,4-benzodiazepin-4-yl)propanoate

ethyl 3-(2,5-dioxo-1-prop-2-enyl-3H-1,4-benzodiazepin-4-yl)propanoate (PubChem CID 70067095) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 3-(2,5-dioxo-1-prop-2-enyl-3H-1,4-benzodiazepin-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,5-dioxo-1-prop-2-enyl-3H-1,4-benzodiazepin-4-yl)propanoate
PubChem CID70067095
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nameethyl 3-(2,5-dioxo-1-prop-2-enyl-3H-1,4-benzodiazepin-4-yl)propanoate
SMILESC=CCN1C(=O)CN(CCC(=O)OCC)C(=O)c2ccccc21
InChIInChI=1S/C17H20N2O4/c1-3-10-19-14-8-6-5-7-13(14)17(22)18(12-15(19)20)11-9-16(21)23-4-2/h3,5-8H,1,4,9-12H2,2H3
InChIKeyFLSPCHLGYISXPG-UHFFFAOYSA-N
XLogP1.61
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-(2,5-dioxo-1-prop-2-enyl-3H-1,4-benzodiazepin-4-yl)propanoate with MolForge

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Related Compounds

ethyl 2-[4-(cyclohexylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetate
CID 71449232
ethyl 1,2-dimethyl-4-oxo-3-prop-2-enylquinazoline-2-carboxylate
CID 12669780
ethyl 4-(2,4-dioxoquinolin-1-yl)butanoate
CID 139237459
ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
CID 142874027
ethyl 3-[7-[(3-cyanophenyl)methoxy]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
CID 22905080
ethyl 3-(6-bromo-3-oxo-1H-isoindol-2-yl)propanoate
CID 67307314
ethyl 5-(2,3-dioxoindol-1-yl)-4-oxopentanoate
CID 103484663
1-[(4-hydroxyphenyl)methyl]-4-propyl-3H-1,4-benzodiazepine-2,5-dione
CID 20588683
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
ethyl 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
CID 67706217
ethyl 3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 43242890
3-[1-(3-ethoxy-3-oxopropyl)-7-[[2-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutan-2-yl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
CID 20871446

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,5-dioxo-1-prop-2-enyl-3H-1,4-benzodiazepin-4-yl)propanoate?
The IUPAC name of ethyl 3-(2,5-dioxo-1-prop-2-enyl-3H-1,4-benzodiazepin-4-yl)propanoate (CID 70067095) is ethyl 3-(2,5-dioxo-1-prop-2-enyl-3H-1,4-benzodiazepin-4-yl)propanoate.
What is the SMILES notation for ethyl 3-(2,5-dioxo-1-prop-2-enyl-3H-1,4-benzodiazepin-4-yl)propanoate?
The canonical SMILES for ethyl 3-(2,5-dioxo-1-prop-2-enyl-3H-1,4-benzodiazepin-4-yl)propanoate is C=CCN1C(=O)CN(CCC(=O)OCC)C(=O)c2ccccc21.
What is the InChIKey of ethyl 3-(2,5-dioxo-1-prop-2-enyl-3H-1,4-benzodiazepin-4-yl)propanoate?
The InChIKey is FLSPCHLGYISXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-3-10-19-14-8-6-5-7-13(14)17(22)18(12-15(19)20)11-9-16(21)23-4-2/h3,5-8H,1,4,9-12H2,2H3.
What are the key properties of ethyl 3-(2,5-dioxo-1-prop-2-enyl-3H-1,4-benzodiazepin-4-yl)propanoate?
ethyl 3-(2,5-dioxo-1-prop-2-enyl-3H-1,4-benzodiazepin-4-yl)propanoate has a molecular weight of 316.36 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,5-dioxo-1-prop-2-enyl-3H-1,4-benzodiazepin-4-yl)propanoate is sourced from PubChem (CID 70067095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).