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

C21H17F2N3O2 — CID 53465607

IUPACethyl 8-fluoro-6-(4-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1C(C)N=C(c1ccc(F)cc1)c1cc(F)ccc1-2
InChIInChI=1S/C21H17F2N3O2/c1-3-28-21(27)19-20-12(2)25-18(13-4-6-14(22)7-5-13)16-10-15(23)8-9-17(16)26(20)11-24-19/h4-12H,3H2,1-2H3
InChIKeyGXIOJUSHXWWWJB-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.24
Rot. Bonds3

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

ethyl 8-fluoro-6-(4-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 53465607) has the molecular formula C21H17F2N3O2 and a molecular weight of 381.38 g/mol. Its IUPAC name is ethyl 8-fluoro-6-(4-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-fluoro-6-(4-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID53465607
Molecular FormulaC21H17F2N3O2
Molecular Weight381.38 g/mol
Exact Mass381.13
IUPAC Nameethyl 8-fluoro-6-(4-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1C(C)N=C(c1ccc(F)cc1)c1cc(F)ccc1-2
InChIInChI=1S/C21H17F2N3O2/c1-3-28-21(27)19-20-12(2)25-18(13-4-6-14(22)7-5-13)16-10-15(23)8-9-17(16)26(20)11-24-19/h4-12H,3H2,1-2H3
InChIKeyGXIOJUSHXWWWJB-UHFFFAOYSA-N
XLogP4.24
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-fluoro-6-(4-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 8-fluoro-6-(4-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 53465607) is ethyl 8-fluoro-6-(4-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 8-fluoro-6-(4-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 8-fluoro-6-(4-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CCOC(=O)c1ncn2c1C(C)N=C(c1ccc(F)cc1)c1cc(F)ccc1-2.
What is the InChIKey of ethyl 8-fluoro-6-(4-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is GXIOJUSHXWWWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O2/c1-3-28-21(27)19-20-12(2)25-18(13-4-6-14(22)7-5-13)16-10-15(23)8-9-17(16)26(20)11-24-19/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 8-fluoro-6-(4-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl 8-fluoro-6-(4-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 381.38 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-fluoro-6-(4-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 53465607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).