ethyl 6-oxo-5-(2-phenylethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C22H21N3O3 — CID 10045002

IUPACethyl 6-oxo-5-(2-phenylethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN(CCc1ccccc1)C(=O)c1ccccc1-2
InChIInChI=1S/C22H21N3O3/c1-2-28-22(27)20-19-14-24(13-12-16-8-4-3-5-9-16)21(26)17-10-6-7-11-18(17)25(19)15-23-20/h3-11,15H,2,12-14H2,1H3
InChIKeyAIWVKMGJBNDITH-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.25
Rot. Bonds5

About ethyl 6-oxo-5-(2-phenylethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

ethyl 6-oxo-5-(2-phenylethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 10045002) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is ethyl 6-oxo-5-(2-phenylethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-5-(2-phenylethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID10045002
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Nameethyl 6-oxo-5-(2-phenylethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN(CCc1ccccc1)C(=O)c1ccccc1-2
InChIInChI=1S/C22H21N3O3/c1-2-28-22(27)20-19-14-24(13-12-16-8-4-3-5-9-16)21(26)17-10-6-7-11-18(17)25(19)15-23-20/h3-11,15H,2,12-14H2,1H3
InChIKeyAIWVKMGJBNDITH-UHFFFAOYSA-N
XLogP3.25
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.25
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-(2-phenylethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 6-oxo-5-(2-phenylethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 10045002) is ethyl 6-oxo-5-(2-phenylethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 6-oxo-5-(2-phenylethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 6-oxo-5-(2-phenylethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CCOC(=O)c1ncn2c1CN(CCc1ccccc1)C(=O)c1ccccc1-2.
What is the InChIKey of ethyl 6-oxo-5-(2-phenylethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is AIWVKMGJBNDITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-2-28-22(27)20-19-14-24(13-12-16-8-4-3-5-9-16)21(26)17-10-6-7-11-18(17)25(19)15-23-20/h3-11,15H,2,12-14H2,1H3.
What are the key properties of ethyl 6-oxo-5-(2-phenylethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl 6-oxo-5-(2-phenylethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-5-(2-phenylethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 10045002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).