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

C20H15ClFN3O2 — CID 53465678

IUPACethyl 8-chloro-6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN=C(c1ccc(F)cc1)c1cc(Cl)ccc1-2
InChIInChI=1S/C20H15ClFN3O2/c1-2-27-20(26)19-17-10-23-18(12-3-6-14(22)7-4-12)15-9-13(21)5-8-16(15)25(17)11-24-19/h3-9,11H,2,10H2,1H3
InChIKeyNIKDFVAWZUYLBE-UHFFFAOYSA-N
MW383.81 g/mol
LogP4.19
Rot. Bonds3

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

ethyl 8-chloro-6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 53465678) has the molecular formula C20H15ClFN3O2 and a molecular weight of 383.81 g/mol. Its IUPAC name is ethyl 8-chloro-6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID53465678
Molecular FormulaC20H15ClFN3O2
Molecular Weight383.81 g/mol
Exact Mass383.08
IUPAC Nameethyl 8-chloro-6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN=C(c1ccc(F)cc1)c1cc(Cl)ccc1-2
InChIInChI=1S/C20H15ClFN3O2/c1-2-27-20(26)19-17-10-23-18(12-3-6-14(22)7-4-12)15-9-13(21)5-8-16(15)25(17)11-24-19/h3-9,11H,2,10H2,1H3
InChIKeyNIKDFVAWZUYLBE-UHFFFAOYSA-N
XLogP4.19
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 54.19
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-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 8-chloro-6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 53465678) is ethyl 8-chloro-6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CCOC(=O)c1ncn2c1CN=C(c1ccc(F)cc1)c1cc(Cl)ccc1-2.
What is the InChIKey of ethyl 8-chloro-6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is NIKDFVAWZUYLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O2/c1-2-27-20(26)19-17-10-23-18(12-3-6-14(22)7-4-12)15-9-13(21)5-8-16(15)25(17)11-24-19/h3-9,11H,2,10H2,1H3.
What are the key properties of ethyl 8-chloro-6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl 8-chloro-6-(4-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 383.81 g/mol, XLogP of 4.19, 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-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 53465678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).