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

C21H19N3O3 — CID 10044112

IUPACethyl 5-benzyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN(Cc1ccccc1)C(=O)c1ccccc1-2
InChIInChI=1S/C21H19N3O3/c1-2-27-21(26)19-18-13-23(12-15-8-4-3-5-9-15)20(25)16-10-6-7-11-17(16)24(18)14-22-19/h3-11,14H,2,12-13H2,1H3
InChIKeyVMJIKPBDIMRHOV-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.20
Rot. Bonds4

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

ethyl 5-benzyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 10044112) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl 5-benzyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID10044112
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Nameethyl 5-benzyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN(Cc1ccccc1)C(=O)c1ccccc1-2
InChIInChI=1S/C21H19N3O3/c1-2-27-21(26)19-18-13-23(12-15-8-4-3-5-9-15)20(25)16-10-6-7-11-17(16)24(18)14-22-19/h3-11,14H,2,12-13H2,1H3
InChIKeyVMJIKPBDIMRHOV-UHFFFAOYSA-N
XLogP3.20
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 5-benzyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 10044112) is ethyl 5-benzyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 5-benzyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CCOC(=O)c1ncn2c1CN(Cc1ccccc1)C(=O)c1ccccc1-2.
What is the InChIKey of ethyl 5-benzyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is VMJIKPBDIMRHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-2-27-21(26)19-18-13-23(12-15-8-4-3-5-9-15)20(25)16-10-6-7-11-17(16)24(18)14-22-19/h3-11,14H,2,12-13H2,1H3.
What are the key properties of ethyl 5-benzyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl 5-benzyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 10044112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).