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

C23H20ClFN4O3 — CID 176552125

IUPAC8-chloro-6-(2-fluorophenyl)-1-(morpholin-4-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid
SMILESO=C(O)c1nc2n(c1CN1CCOCC1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C23H20ClFN4O3/c24-14-5-6-18-16(11-14)21(15-3-1-2-4-17(15)25)26-12-20-27-22(23(30)31)19(29(18)20)13-28-7-9-32-10-8-28/h1-6,11H,7-10,12-13H2,(H,30,31)
InChIKeyGNRAURDXHRUNNQ-UHFFFAOYSA-N
MW454.89 g/mol
LogP3.55
Rot. Bonds4

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

8-chloro-6-(2-fluorophenyl)-1-(morpholin-4-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid (PubChem CID 176552125) has the molecular formula C23H20ClFN4O3 and a molecular weight of 454.89 g/mol. Its IUPAC name is 8-chloro-6-(2-fluorophenyl)-1-(morpholin-4-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid.

Molecular Properties

Compound Name8-chloro-6-(2-fluorophenyl)-1-(morpholin-4-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid
PubChem CID176552125
Molecular FormulaC23H20ClFN4O3
Molecular Weight454.89 g/mol
Exact Mass454.12
IUPAC Name8-chloro-6-(2-fluorophenyl)-1-(morpholin-4-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid
SMILESO=C(O)c1nc2n(c1CN1CCOCC1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C23H20ClFN4O3/c24-14-5-6-18-16(11-14)21(15-3-1-2-4-17(15)25)26-12-20-27-22(23(30)31)19(29(18)20)13-28-7-9-32-10-8-28/h1-6,11H,7-10,12-13H2,(H,30,31)
InChIKeyGNRAURDXHRUNNQ-UHFFFAOYSA-N
XLogP3.55
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(2-fluorophenyl)-1-(morpholin-4-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid?
The IUPAC name of 8-chloro-6-(2-fluorophenyl)-1-(morpholin-4-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid (CID 176552125) is 8-chloro-6-(2-fluorophenyl)-1-(morpholin-4-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid.
What is the SMILES notation for 8-chloro-6-(2-fluorophenyl)-1-(morpholin-4-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid?
The canonical SMILES for 8-chloro-6-(2-fluorophenyl)-1-(morpholin-4-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid is O=C(O)c1nc2n(c1CN1CCOCC1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.
What is the InChIKey of 8-chloro-6-(2-fluorophenyl)-1-(morpholin-4-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid?
The InChIKey is GNRAURDXHRUNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O3/c24-14-5-6-18-16(11-14)21(15-3-1-2-4-17(15)25)26-12-20-27-22(23(30)31)19(29(18)20)13-28-7-9-32-10-8-28/h1-6,11H,7-10,12-13H2,(H,30,31).
What are the key properties of 8-chloro-6-(2-fluorophenyl)-1-(morpholin-4-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid?
8-chloro-6-(2-fluorophenyl)-1-(morpholin-4-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid has a molecular weight of 454.89 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(2-fluorophenyl)-1-(morpholin-4-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid is sourced from PubChem (CID 176552125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).