9-chloro-7-(2-chlorophenyl)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine

C19H19Cl2N3 — CID 12665675

IUPAC9-chloro-7-(2-chlorophenyl)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
SMILESCN1CCN2c3ccc(Cl)cc3C(c3ccccc3Cl)=NCC2C1
InChIInChI=1S/C19H19Cl2N3/c1-23-8-9-24-14(12-23)11-22-19(15-4-2-3-5-17(15)21)16-10-13(20)6-7-18(16)24/h2-7,10,14H,8-9,11-12H2,1H3
InChIKeyIRGZDKKZLNATHN-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.96
Rot. Bonds1

About 9-chloro-7-(2-chlorophenyl)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine

9-chloro-7-(2-chlorophenyl)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine (PubChem CID 12665675) has the molecular formula C19H19Cl2N3 and a molecular weight of 360.29 g/mol. Its IUPAC name is 9-chloro-7-(2-chlorophenyl)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name9-chloro-7-(2-chlorophenyl)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
PubChem CID12665675
Molecular FormulaC19H19Cl2N3
Molecular Weight360.29 g/mol
Exact Mass359.10
IUPAC Name9-chloro-7-(2-chlorophenyl)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
SMILESCN1CCN2c3ccc(Cl)cc3C(c3ccccc3Cl)=NCC2C1
InChIInChI=1S/C19H19Cl2N3/c1-23-8-9-24-14(12-23)11-22-19(15-4-2-3-5-17(15)21)16-10-13(20)6-7-18(16)24/h2-7,10,14H,8-9,11-12H2,1H3
InChIKeyIRGZDKKZLNATHN-UHFFFAOYSA-N
XLogP3.96
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2-chlorophenyl)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
The IUPAC name of 9-chloro-7-(2-chlorophenyl)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine (CID 12665675) is 9-chloro-7-(2-chlorophenyl)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for 9-chloro-7-(2-chlorophenyl)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
The canonical SMILES for 9-chloro-7-(2-chlorophenyl)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine is CN1CCN2c3ccc(Cl)cc3C(c3ccccc3Cl)=NCC2C1.
What is the InChIKey of 9-chloro-7-(2-chlorophenyl)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
The InChIKey is IRGZDKKZLNATHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3/c1-23-8-9-24-14(12-23)11-22-19(15-4-2-3-5-17(15)21)16-10-13(20)6-7-18(16)24/h2-7,10,14H,8-9,11-12H2,1H3.
What are the key properties of 9-chloro-7-(2-chlorophenyl)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
9-chloro-7-(2-chlorophenyl)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine has a molecular weight of 360.29 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(2-chlorophenyl)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 12665675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).