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

C21H19N3O2 — CID 53465605

IUPACethyl 4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1C(C)N=C(c1ccccc1)c1ccccc1-2
InChIInChI=1S/C21H19N3O2/c1-3-26-21(25)19-20-14(2)23-18(15-9-5-4-6-10-15)16-11-7-8-12-17(16)24(20)13-22-19/h4-14H,3H2,1-2H3
InChIKeyVFLUWASRMBEBBQ-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.96
Rot. Bonds3

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

ethyl 4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 53465605) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl 4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID53465605
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Nameethyl 4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1C(C)N=C(c1ccccc1)c1ccccc1-2
InChIInChI=1S/C21H19N3O2/c1-3-26-21(25)19-20-14(2)23-18(15-9-5-4-6-10-15)16-11-7-8-12-17(16)24(20)13-22-19/h4-14H,3H2,1-2H3
InChIKeyVFLUWASRMBEBBQ-UHFFFAOYSA-N
XLogP3.96
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 53465605) is ethyl 4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CCOC(=O)c1ncn2c1C(C)N=C(c1ccccc1)c1ccccc1-2.
What is the InChIKey of ethyl 4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is VFLUWASRMBEBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-3-26-21(25)19-20-14(2)23-18(15-9-5-4-6-10-15)16-11-7-8-12-17(16)24(20)13-22-19/h4-14H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl 4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 53465605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).