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

C20H22ClN3 — CID 12665677

IUPAC7-benzyl-9-chloro-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
SMILESCN1CCN2c3ccc(Cl)cc3C(Cc3ccccc3)=NCC2C1
InChIInChI=1S/C20H22ClN3/c1-23-9-10-24-17(14-23)13-22-19(11-15-5-3-2-4-6-15)18-12-16(21)7-8-20(18)24/h2-8,12,17H,9-11,13-14H2,1H3
InChIKeyHHJVIBOGXUWTMJ-UHFFFAOYSA-N
MW339.87 g/mol
LogP3.51
Rot. Bonds2

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

7-benzyl-9-chloro-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine (PubChem CID 12665677) has the molecular formula C20H22ClN3 and a molecular weight of 339.87 g/mol. Its IUPAC name is 7-benzyl-9-chloro-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name7-benzyl-9-chloro-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
PubChem CID12665677
Molecular FormulaC20H22ClN3
Molecular Weight339.87 g/mol
Exact Mass339.15
IUPAC Name7-benzyl-9-chloro-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
SMILESCN1CCN2c3ccc(Cl)cc3C(Cc3ccccc3)=NCC2C1
InChIInChI=1S/C20H22ClN3/c1-23-9-10-24-17(14-23)13-22-19(11-15-5-3-2-4-6-15)18-12-16(21)7-8-20(18)24/h2-8,12,17H,9-11,13-14H2,1H3
InChIKeyHHJVIBOGXUWTMJ-UHFFFAOYSA-N
XLogP3.51
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-9-chloro-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
The IUPAC name of 7-benzyl-9-chloro-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine (CID 12665677) is 7-benzyl-9-chloro-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for 7-benzyl-9-chloro-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
The canonical SMILES for 7-benzyl-9-chloro-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine is CN1CCN2c3ccc(Cl)cc3C(Cc3ccccc3)=NCC2C1.
What is the InChIKey of 7-benzyl-9-chloro-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
The InChIKey is HHJVIBOGXUWTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3/c1-23-9-10-24-17(14-23)13-22-19(11-15-5-3-2-4-6-15)18-12-16(21)7-8-20(18)24/h2-8,12,17H,9-11,13-14H2,1H3.
What are the key properties of 7-benzyl-9-chloro-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine?
7-benzyl-9-chloro-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine has a molecular weight of 339.87 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-9-chloro-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 12665677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).