ethyl 5-benzyl-7-chloro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C21H18ClN3O3 — CID 10023623

IUPACethyl 5-benzyl-7-chloro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN(Cc1ccccc1)C(=O)c1c(Cl)cccc1-2
InChIInChI=1S/C21H18ClN3O3/c1-2-28-21(27)19-17-12-24(11-14-7-4-3-5-8-14)20(26)18-15(22)9-6-10-16(18)25(17)13-23-19/h3-10,13H,2,11-12H2,1H3
InChIKeySPCZCBQTDKCHHO-UHFFFAOYSA-N
MW395.85 g/mol
LogP3.86
Rot. Bonds4

About ethyl 5-benzyl-7-chloro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

ethyl 5-benzyl-7-chloro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 10023623) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is ethyl 5-benzyl-7-chloro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-7-chloro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID10023623
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Nameethyl 5-benzyl-7-chloro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN(Cc1ccccc1)C(=O)c1c(Cl)cccc1-2
InChIInChI=1S/C21H18ClN3O3/c1-2-28-21(27)19-17-12-24(11-14-7-4-3-5-8-14)20(26)18-15(22)9-6-10-16(18)25(17)13-23-19/h3-10,13H,2,11-12H2,1H3
InChIKeySPCZCBQTDKCHHO-UHFFFAOYSA-N
XLogP3.86
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 5-benzyl-7-chloro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate with MolForge

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Related Compounds

ethyl 12-chloro-8-methyl-9-oxo-2,4,8,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate
CID 71521516
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate
CID 118178138
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
ethyl 8-amino-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 11771025
ethyl 5-[(4-chlorophenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate
CID 118178009
3-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 71214680
ethyl 8-bromo-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10737466
ethyl 8-chloro-6-[(2-chlorophenyl)methyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 54439180
ethyl 4-benzyl-8-chloro-3-oxoquinoxaline-2-carboxylate
CID 177406428
ethyl 8-fluoro-6-oxo-5-(2-prop-2-ynoxyethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 176810908
ethyl 8-chloroimidazo[1,5-a]pyridine-1-carboxylate
CID 155920993

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-7-chloro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 5-benzyl-7-chloro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 10023623) is ethyl 5-benzyl-7-chloro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-7-chloro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 5-benzyl-7-chloro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CCOC(=O)c1ncn2c1CN(Cc1ccccc1)C(=O)c1c(Cl)cccc1-2.
What is the InChIKey of ethyl 5-benzyl-7-chloro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is SPCZCBQTDKCHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-2-28-21(27)19-17-12-24(11-14-7-4-3-5-8-14)20(26)18-15(22)9-6-10-16(18)25(17)13-23-19/h3-10,13H,2,11-12H2,1H3.
What are the key properties of ethyl 5-benzyl-7-chloro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl 5-benzyl-7-chloro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 395.85 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-7-chloro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 10023623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).