9-chloro-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylic acid

C13H14ClN3O3 — CID 66769655

IUPAC9-chloro-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylic acid
SMILESO=C1CC2CN(C(=O)O)CCN2c2ccc(Cl)cc2N1
InChIInChI=1S/C13H14ClN3O3/c14-8-1-2-11-10(5-8)15-12(18)6-9-7-16(13(19)20)3-4-17(9)11/h1-2,5,9H,3-4,6-7H2,(H,15,18)(H,19,20)
InChIKeyBOGSZUQYVNMCRW-UHFFFAOYSA-N
MW295.73 g/mol
LogP1.85
Rot. Bonds

About 9-chloro-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylic acid

9-chloro-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylic acid (PubChem CID 66769655) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 9-chloro-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Name9-chloro-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylic acid
PubChem CID66769655
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name9-chloro-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylic acid
SMILESO=C1CC2CN(C(=O)O)CCN2c2ccc(Cl)cc2N1
InChIInChI=1S/C13H14ClN3O3/c14-8-1-2-11-10(5-8)15-12(18)6-9-7-16(13(19)20)3-4-17(9)11/h1-2,5,9H,3-4,6-7H2,(H,15,18)(H,19,20)
InChIKeyBOGSZUQYVNMCRW-UHFFFAOYSA-N
XLogP1.85
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylic acid?
The IUPAC name of 9-chloro-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylic acid (CID 66769655) is 9-chloro-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylic acid.
What is the SMILES notation for 9-chloro-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylic acid?
The canonical SMILES for 9-chloro-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylic acid is O=C1CC2CN(C(=O)O)CCN2c2ccc(Cl)cc2N1.
What is the InChIKey of 9-chloro-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylic acid?
The InChIKey is BOGSZUQYVNMCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c14-8-1-2-11-10(5-8)15-12(18)6-9-7-16(13(19)20)3-4-17(9)11/h1-2,5,9H,3-4,6-7H2,(H,15,18)(H,19,20).
What are the key properties of 9-chloro-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylic acid?
9-chloro-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylic acid has a molecular weight of 295.73 g/mol, XLogP of 1.85, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 66769655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).