ethyl (4R)-8-bromo-4-ethyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C22H19BrFN3O2 — CID 42603927

IUPACethyl (4R)-8-bromo-4-ethyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1[C@@H](CC)N=C(c1ccccc1F)c1cc(Br)ccc1-2
InChIInChI=1S/C22H19BrFN3O2/c1-3-17-21-20(22(28)29-4-2)25-12-27(21)18-10-9-13(23)11-15(18)19(26-17)14-7-5-6-8-16(14)24/h5-12,17H,3-4H2,1-2H3/t17-/m1/s1
InChIKeyDWSYTUFSXVRZAA-QGZVFWFLSA-N
MW456.32 g/mol
LogP5.25
Rot. Bonds4

About ethyl (4R)-8-bromo-4-ethyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

ethyl (4R)-8-bromo-4-ethyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 42603927) has the molecular formula C22H19BrFN3O2 and a molecular weight of 456.32 g/mol. Its IUPAC name is ethyl (4R)-8-bromo-4-ethyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-8-bromo-4-ethyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID42603927
Molecular FormulaC22H19BrFN3O2
Molecular Weight456.32 g/mol
Exact Mass455.06
IUPAC Nameethyl (4R)-8-bromo-4-ethyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1[C@@H](CC)N=C(c1ccccc1F)c1cc(Br)ccc1-2
InChIInChI=1S/C22H19BrFN3O2/c1-3-17-21-20(22(28)29-4-2)25-12-27(21)18-10-9-13(23)11-15(18)19(26-17)14-7-5-6-8-16(14)24/h5-12,17H,3-4H2,1-2H3/t17-/m1/s1
InChIKeyDWSYTUFSXVRZAA-QGZVFWFLSA-N
XLogP5.25
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.32
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-8-bromo-4-ethyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl (4R)-8-bromo-4-ethyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 42603927) is ethyl (4R)-8-bromo-4-ethyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl (4R)-8-bromo-4-ethyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl (4R)-8-bromo-4-ethyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CCOC(=O)c1ncn2c1[C@@H](CC)N=C(c1ccccc1F)c1cc(Br)ccc1-2.
What is the InChIKey of ethyl (4R)-8-bromo-4-ethyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is DWSYTUFSXVRZAA-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H19BrFN3O2/c1-3-17-21-20(22(28)29-4-2)25-12-27(21)18-10-9-13(23)11-15(18)19(26-17)14-7-5-6-8-16(14)24/h5-12,17H,3-4H2,1-2H3/t17-/m1/s1.
What are the key properties of ethyl (4R)-8-bromo-4-ethyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl (4R)-8-bromo-4-ethyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 456.32 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-8-bromo-4-ethyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 42603927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).