8-chloro-6-(2-fluorophenyl)-1,4-dimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid

C20H15ClFN3O2 — CID 158930324

IUPAC8-chloro-6-(2-fluorophenyl)-1,4-dimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
SMILESCc1nc(C(=O)O)c2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2C
InChIInChI=1S/C20H15ClFN3O2/c1-10-19-18(20(26)27)24-11(2)25(19)16-8-7-12(21)9-14(16)17(23-10)13-5-3-4-6-15(13)22/h3-10H,1-2H3,(H,26,27)
InChIKeyJIYWMVNZWATOCX-UHFFFAOYSA-N
MW383.81 g/mol
LogP4.58
Rot. Bonds2

About 8-chloro-6-(2-fluorophenyl)-1,4-dimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid

8-chloro-6-(2-fluorophenyl)-1,4-dimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid (PubChem CID 158930324) has the molecular formula C20H15ClFN3O2 and a molecular weight of 383.81 g/mol. Its IUPAC name is 8-chloro-6-(2-fluorophenyl)-1,4-dimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-6-(2-fluorophenyl)-1,4-dimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
PubChem CID158930324
Molecular FormulaC20H15ClFN3O2
Molecular Weight383.81 g/mol
Exact Mass383.08
IUPAC Name8-chloro-6-(2-fluorophenyl)-1,4-dimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
SMILESCc1nc(C(=O)O)c2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2C
InChIInChI=1S/C20H15ClFN3O2/c1-10-19-18(20(26)27)24-11(2)25(19)16-8-7-12(21)9-14(16)17(23-10)13-5-3-4-6-15(13)22/h3-10H,1-2H3,(H,26,27)
InChIKeyJIYWMVNZWATOCX-UHFFFAOYSA-N
XLogP4.58
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(2-fluorophenyl)-1,4-dimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The IUPAC name of 8-chloro-6-(2-fluorophenyl)-1,4-dimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid (CID 158930324) is 8-chloro-6-(2-fluorophenyl)-1,4-dimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid.
What is the SMILES notation for 8-chloro-6-(2-fluorophenyl)-1,4-dimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The canonical SMILES for 8-chloro-6-(2-fluorophenyl)-1,4-dimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid is Cc1nc(C(=O)O)c2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2C.
What is the InChIKey of 8-chloro-6-(2-fluorophenyl)-1,4-dimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The InChIKey is JIYWMVNZWATOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O2/c1-10-19-18(20(26)27)24-11(2)25(19)16-8-7-12(21)9-14(16)17(23-10)13-5-3-4-6-15(13)22/h3-10H,1-2H3,(H,26,27).
What are the key properties of 8-chloro-6-(2-fluorophenyl)-1,4-dimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
8-chloro-6-(2-fluorophenyl)-1,4-dimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid has a molecular weight of 383.81 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(2-fluorophenyl)-1,4-dimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 158930324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).