8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid

C19H14ClN3O2 — CID 12802011

IUPAC8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
SMILESCc1nc(C(=O)O)c2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C19H14ClN3O2/c1-11-22-18(19(24)25)16-10-21-17(12-5-3-2-4-6-12)14-9-13(20)7-8-15(14)23(11)16/h2-9H,10H2,1H3,(H,24,25)
InChIKeyOTXPWGUDOVTNTE-UHFFFAOYSA-N
MW351.79 g/mol
LogP3.88
Rot. Bonds2

About 8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid

8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid (PubChem CID 12802011) has the molecular formula C19H14ClN3O2 and a molecular weight of 351.79 g/mol. Its IUPAC name is 8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
PubChem CID12802011
Molecular FormulaC19H14ClN3O2
Molecular Weight351.79 g/mol
Exact Mass351.08
IUPAC Name8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
SMILESCc1nc(C(=O)O)c2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C19H14ClN3O2/c1-11-22-18(19(24)25)16-10-21-17(12-5-3-2-4-6-12)14-9-13(20)7-8-15(14)23(11)16/h2-9H,10H2,1H3,(H,24,25)
InChIKeyOTXPWGUDOVTNTE-UHFFFAOYSA-N
XLogP3.88
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The IUPAC name of 8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid (CID 12802011) is 8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid.
What is the SMILES notation for 8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The canonical SMILES for 8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid is Cc1nc(C(=O)O)c2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2.
What is the InChIKey of 8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The InChIKey is OTXPWGUDOVTNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2/c1-11-22-18(19(24)25)16-10-21-17(12-5-3-2-4-6-12)14-9-13(20)7-8-15(14)23(11)16/h2-9H,10H2,1H3,(H,24,25).
What are the key properties of 8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid has a molecular weight of 351.79 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 12802011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).