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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Related Compounds

ethyl (4R)-4-methyl-6-phenyl-8-trimethylsilyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 70827639
ethyl 4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 68526010
ethyl (4R)-8-bromo-4-ethyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 42603927
ethyl (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 162132386
ethyl 5-amino-1-(2-chloro-5-fluorophenyl)imidazole-4-carboxylate
CID 107531101
ethyl 16-fluoro-11-propyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate
CID 10155774
2,3-dihydroxybutanedioic acid;ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 175431731
ethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 71207698
ethyl 1-[4-fluoro-2-(methylcarbamoyl)phenyl]-5-(hydroxymethyl)imidazole-4-carboxylate
CID 10925279
ethyl (7S)-15-methyl-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
CID 54457585
8-fluoro-4-hydroxy-5-methyl-3-propanoyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 615170
(4R)-8-bromo-6-(2-fluorophenyl)-N-[2-(2-methoxyethoxy)ethyl]-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 177297112

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).