6-[(4-bromophenyl)methyl]-3-methyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine

C20H24BrN3 — CID 67001718

IUPAC6-[(4-bromophenyl)methyl]-3-methyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine
SMILESCN1CCN2c3ccccc3CN(Cc3ccc(Br)cc3)CC2C1
InChIInChI=1S/C20H24BrN3/c1-22-10-11-24-19(14-22)15-23(12-16-6-8-18(21)9-7-16)13-17-4-2-3-5-20(17)24/h2-9,19H,10-15H2,1H3
InChIKeyYLTONHCOVHDBBX-UHFFFAOYSA-N
MW386.34 g/mol
LogP3.59
Rot. Bonds2

About 6-[(4-bromophenyl)methyl]-3-methyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine

6-[(4-bromophenyl)methyl]-3-methyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine (PubChem CID 67001718) has the molecular formula C20H24BrN3 and a molecular weight of 386.34 g/mol. Its IUPAC name is 6-[(4-bromophenyl)methyl]-3-methyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name6-[(4-bromophenyl)methyl]-3-methyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine
PubChem CID67001718
Molecular FormulaC20H24BrN3
Molecular Weight386.34 g/mol
Exact Mass385.12
IUPAC Name6-[(4-bromophenyl)methyl]-3-methyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine
SMILESCN1CCN2c3ccccc3CN(Cc3ccc(Br)cc3)CC2C1
InChIInChI=1S/C20H24BrN3/c1-22-10-11-24-19(14-22)15-23(12-16-6-8-18(21)9-7-16)13-17-4-2-3-5-20(17)24/h2-9,19H,10-15H2,1H3
InChIKeyYLTONHCOVHDBBX-UHFFFAOYSA-N
XLogP3.59
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)methyl]-3-methyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine?
The IUPAC name of 6-[(4-bromophenyl)methyl]-3-methyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine (CID 67001718) is 6-[(4-bromophenyl)methyl]-3-methyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for 6-[(4-bromophenyl)methyl]-3-methyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine?
The canonical SMILES for 6-[(4-bromophenyl)methyl]-3-methyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine is CN1CCN2c3ccccc3CN(Cc3ccc(Br)cc3)CC2C1.
What is the InChIKey of 6-[(4-bromophenyl)methyl]-3-methyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine?
The InChIKey is YLTONHCOVHDBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3/c1-22-10-11-24-19(14-22)15-23(12-16-6-8-18(21)9-7-16)13-17-4-2-3-5-20(17)24/h2-9,19H,10-15H2,1H3.
What are the key properties of 6-[(4-bromophenyl)methyl]-3-methyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine?
6-[(4-bromophenyl)methyl]-3-methyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine has a molecular weight of 386.34 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)methyl]-3-methyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 67001718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).