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

C25H24ClFN4O2 — CID 176552118

IUPAC8-chloro-1-[(cyclohexylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid
SMILESO=C(O)c1nc2n(c1CNC1CCCCC1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C25H24ClFN4O2/c26-15-10-11-20-18(12-15)23(17-8-4-5-9-19(17)27)29-14-22-30-24(25(32)33)21(31(20)22)13-28-16-6-2-1-3-7-16/h4-5,8-12,16,28H,1-3,6-7,13-14H2,(H,32,33)
InChIKeyYOLGEDSNLXQFNK-UHFFFAOYSA-N
MW466.94 g/mol
LogP5.14
Rot. Bonds5

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

8-chloro-1-[(cyclohexylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid (PubChem CID 176552118) has the molecular formula C25H24ClFN4O2 and a molecular weight of 466.94 g/mol. Its IUPAC name is 8-chloro-1-[(cyclohexylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid.

Molecular Properties

Compound Name8-chloro-1-[(cyclohexylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid
PubChem CID176552118
Molecular FormulaC25H24ClFN4O2
Molecular Weight466.94 g/mol
Exact Mass466.16
IUPAC Name8-chloro-1-[(cyclohexylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid
SMILESO=C(O)c1nc2n(c1CNC1CCCCC1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C25H24ClFN4O2/c26-15-10-11-20-18(12-15)23(17-8-4-5-9-19(17)27)29-14-22-30-24(25(32)33)21(31(20)22)13-28-16-6-2-1-3-7-16/h4-5,8-12,16,28H,1-3,6-7,13-14H2,(H,32,33)
InChIKeyYOLGEDSNLXQFNK-UHFFFAOYSA-N
XLogP5.14
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.94
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[(cyclohexylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid?
The IUPAC name of 8-chloro-1-[(cyclohexylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid (CID 176552118) is 8-chloro-1-[(cyclohexylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid.
What is the SMILES notation for 8-chloro-1-[(cyclohexylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid?
The canonical SMILES for 8-chloro-1-[(cyclohexylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid is O=C(O)c1nc2n(c1CNC1CCCCC1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.
What is the InChIKey of 8-chloro-1-[(cyclohexylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid?
The InChIKey is YOLGEDSNLXQFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O2/c26-15-10-11-20-18(12-15)23(17-8-4-5-9-19(17)27)29-14-22-30-24(25(32)33)21(31(20)22)13-28-16-6-2-1-3-7-16/h4-5,8-12,16,28H,1-3,6-7,13-14H2,(H,32,33).
What are the key properties of 8-chloro-1-[(cyclohexylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid?
8-chloro-1-[(cyclohexylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid has a molecular weight of 466.94 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[(cyclohexylamino)methyl]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid is sourced from PubChem (CID 176552118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).