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

C21H19N3O3 — CID 53465604

IUPACethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN=C(c1ccc(OC)cc1)c1ccccc1-2
InChIInChI=1S/C21H19N3O3/c1-3-27-21(25)20-18-12-22-19(14-8-10-15(26-2)11-9-14)16-6-4-5-7-17(16)24(18)13-23-20/h4-11,13H,3,12H2,1-2H3
InChIKeyJQUMJPWOJLCRNJ-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.41
Rot. Bonds4

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

ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 53465604) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID53465604
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Nameethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN=C(c1ccc(OC)cc1)c1ccccc1-2
InChIInChI=1S/C21H19N3O3/c1-3-27-21(25)20-18-12-22-19(14-8-10-15(26-2)11-9-14)16-6-4-5-7-17(16)24(18)13-23-20/h4-11,13H,3,12H2,1-2H3
InChIKeyJQUMJPWOJLCRNJ-UHFFFAOYSA-N
XLogP3.41
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 53465604) is ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CCOC(=O)c1ncn2c1CN=C(c1ccc(OC)cc1)c1ccccc1-2.
What is the InChIKey of ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is JQUMJPWOJLCRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-3-27-21(25)20-18-12-22-19(14-8-10-15(26-2)11-9-14)16-6-4-5-7-17(16)24(18)13-23-20/h4-11,13H,3,12H2,1-2H3.
What are the key properties of ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 53465604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).