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

C20H17N3O3 — CID 10247087

IUPACethyl 6-oxo-5-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN(c1ccccc1)C(=O)c1ccccc1-2
InChIInChI=1S/C20H17N3O3/c1-2-26-20(25)18-17-12-22(14-8-4-3-5-9-14)19(24)15-10-6-7-11-16(15)23(17)13-21-18/h3-11,13H,2,12H2,1H3
InChIKeyISTPBEARBDIFLV-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.21
Rot. Bonds3

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

ethyl 6-oxo-5-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 10247087) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is ethyl 6-oxo-5-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-5-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID10247087
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Nameethyl 6-oxo-5-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN(c1ccccc1)C(=O)c1ccccc1-2
InChIInChI=1S/C20H17N3O3/c1-2-26-20(25)18-17-12-22(14-8-4-3-5-9-14)19(24)15-10-6-7-11-16(15)23(17)13-21-18/h3-11,13H,2,12H2,1H3
InChIKeyISTPBEARBDIFLV-UHFFFAOYSA-N
XLogP3.21
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-5-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 6-oxo-5-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 10247087) is ethyl 6-oxo-5-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 6-oxo-5-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 6-oxo-5-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CCOC(=O)c1ncn2c1CN(c1ccccc1)C(=O)c1ccccc1-2.
What is the InChIKey of ethyl 6-oxo-5-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is ISTPBEARBDIFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-2-26-20(25)18-17-12-22(14-8-4-3-5-9-14)19(24)15-10-6-7-11-16(15)23(17)13-21-18/h3-11,13H,2,12H2,1H3.
What are the key properties of ethyl 6-oxo-5-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl 6-oxo-5-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-5-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 10247087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).