ethyl 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C20H15Cl2N3O2 — CID 53465679

IUPACethyl 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN=C(c1ccc(Cl)cc1)c1cc(Cl)ccc1-2
InChIInChI=1S/C20H15Cl2N3O2/c1-2-27-20(26)19-17-10-23-18(12-3-5-13(21)6-4-12)15-9-14(22)7-8-16(15)25(17)11-24-19/h3-9,11H,2,10H2,1H3
InChIKeyZYWOFZJHOOYXHB-UHFFFAOYSA-N
MW400.27 g/mol
LogP4.71
Rot. Bonds3

About ethyl 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

ethyl 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 53465679) has the molecular formula C20H15Cl2N3O2 and a molecular weight of 400.27 g/mol. Its IUPAC name is ethyl 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID53465679
Molecular FormulaC20H15Cl2N3O2
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Nameethyl 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN=C(c1ccc(Cl)cc1)c1cc(Cl)ccc1-2
InChIInChI=1S/C20H15Cl2N3O2/c1-2-27-20(26)19-17-10-23-18(12-3-5-13(21)6-4-12)15-9-14(22)7-8-16(15)25(17)11-24-19/h3-9,11H,2,10H2,1H3
InChIKeyZYWOFZJHOOYXHB-UHFFFAOYSA-N
XLogP4.71
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 53465679) is ethyl 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CCOC(=O)c1ncn2c1CN=C(c1ccc(Cl)cc1)c1cc(Cl)ccc1-2.
What is the InChIKey of ethyl 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is ZYWOFZJHOOYXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O2/c1-2-27-20(26)19-17-10-23-18(12-3-5-13(21)6-4-12)15-9-14(22)7-8-16(15)25(17)11-24-19/h3-9,11H,2,10H2,1H3.
What are the key properties of ethyl 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 400.27 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 53465679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).