8-chloro-1-[(dimethylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid

C21H18ClFN4O2 — CID 176552123

IUPAC8-chloro-1-[(dimethylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid
SMILESCN(C)Cc1c(C(=O)O)nc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C21H18ClFN4O2/c1-26(2)11-17-20(21(28)29)25-18-10-24-19(13-5-3-4-6-15(13)23)14-9-12(22)7-8-16(14)27(17)18/h3-9H,10-11H2,1-2H3,(H,28,29)
InChIKeyPDPDVEPPLSWACW-UHFFFAOYSA-N
MW412.85 g/mol
LogP3.78
Rot. Bonds4

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

8-chloro-1-[(dimethylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid (PubChem CID 176552123) has the molecular formula C21H18ClFN4O2 and a molecular weight of 412.85 g/mol. Its IUPAC name is 8-chloro-1-[(dimethylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid.

Molecular Properties

Compound Name8-chloro-1-[(dimethylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid
PubChem CID176552123
Molecular FormulaC21H18ClFN4O2
Molecular Weight412.85 g/mol
Exact Mass412.11
IUPAC Name8-chloro-1-[(dimethylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid
SMILESCN(C)Cc1c(C(=O)O)nc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C21H18ClFN4O2/c1-26(2)11-17-20(21(28)29)25-18-10-24-19(13-5-3-4-6-15(13)23)14-9-12(22)7-8-16(14)27(17)18/h3-9H,10-11H2,1-2H3,(H,28,29)
InChIKeyPDPDVEPPLSWACW-UHFFFAOYSA-N
XLogP3.78
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[(dimethylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid?
The IUPAC name of 8-chloro-1-[(dimethylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid (CID 176552123) is 8-chloro-1-[(dimethylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid.
What is the SMILES notation for 8-chloro-1-[(dimethylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid?
The canonical SMILES for 8-chloro-1-[(dimethylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid is CN(C)Cc1c(C(=O)O)nc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.
What is the InChIKey of 8-chloro-1-[(dimethylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid?
The InChIKey is PDPDVEPPLSWACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2/c1-26(2)11-17-20(21(28)29)25-18-10-24-19(13-5-3-4-6-15(13)23)14-9-12(22)7-8-16(14)27(17)18/h3-9H,10-11H2,1-2H3,(H,28,29).
What are the key properties of 8-chloro-1-[(dimethylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid?
8-chloro-1-[(dimethylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid has a molecular weight of 412.85 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[(dimethylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid is sourced from PubChem (CID 176552123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).