ethyl 8-ethoxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C17H19N3O4 — CID 10471765

IUPACethyl 8-ethoxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(OCC)ccc1-2
InChIInChI=1S/C17H19N3O4/c1-4-23-11-6-7-13-12(8-11)16(21)19(3)9-14-15(17(22)24-5-2)18-10-20(13)14/h6-8,10H,4-5,9H2,1-3H3
InChIKeyCIGLLASOKXAMLS-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.03
Rot. Bonds4

About ethyl 8-ethoxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

ethyl 8-ethoxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 10471765) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is ethyl 8-ethoxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-ethoxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID10471765
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Nameethyl 8-ethoxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(OCC)ccc1-2
InChIInChI=1S/C17H19N3O4/c1-4-23-11-6-7-13-12(8-11)16(21)19(3)9-14-15(17(22)24-5-2)18-10-20(13)14/h6-8,10H,4-5,9H2,1-3H3
InChIKeyCIGLLASOKXAMLS-UHFFFAOYSA-N
XLogP2.03
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-ethoxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 8-ethoxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 10471765) is ethyl 8-ethoxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 8-ethoxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 8-ethoxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(OCC)ccc1-2.
What is the InChIKey of ethyl 8-ethoxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is CIGLLASOKXAMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-4-23-11-6-7-13-12(8-11)16(21)19(3)9-14-15(17(22)24-5-2)18-10-20(13)14/h6-8,10H,4-5,9H2,1-3H3.
What are the key properties of ethyl 8-ethoxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl 8-ethoxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-ethoxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 10471765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).