3-benzyl-7-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine

C20H25N3 — CID 67001528

IUPAC3-benzyl-7-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine
SMILESCN1CCC2CN(Cc3ccccc3)CCN2c2ccccc21
InChIInChI=1S/C20H25N3/c1-21-12-11-18-16-22(15-17-7-3-2-4-8-17)13-14-23(18)20-10-6-5-9-19(20)21/h2-10,18H,11-16H2,1H3
InChIKeyOAJHYUMTMWIHHC-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.22
Rot. Bonds2

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

3-benzyl-7-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine (PubChem CID 67001528) has the molecular formula C20H25N3 and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-benzyl-7-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine.

Molecular Properties

Compound Name3-benzyl-7-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine
PubChem CID67001528
Molecular FormulaC20H25N3
Molecular Weight307.44 g/mol
Exact Mass307.20
IUPAC Name3-benzyl-7-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine
SMILESCN1CCC2CN(Cc3ccccc3)CCN2c2ccccc21
InChIInChI=1S/C20H25N3/c1-21-12-11-18-16-22(15-17-7-3-2-4-8-17)13-14-23(18)20-10-6-5-9-19(20)21/h2-10,18H,11-16H2,1H3
InChIKeyOAJHYUMTMWIHHC-UHFFFAOYSA-N
XLogP3.22
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 10492024
(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone
CID 67001639
3-benzyl-6-[(2-chlorophenyl)methyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine
CID 67001454
(4aR)-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid
CID 68803609
4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile
CID 67001933
7-[(4-fluorophenyl)methyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 163059698
3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;dihydrochloride
CID 50896418
3-benzyl-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
CID 54671152
1-benzyl-3-ethylpiperidin-4-ol
CID 23003710
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
7-benzhydrylidene-2-benzyl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-6-one
CID 11742203
1-(1-benzylpyrrolidin-3-yl)-4-sulfanylpyrrolidin-2-one
CID 168707846

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine?
The IUPAC name of 3-benzyl-7-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine (CID 67001528) is 3-benzyl-7-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine.
What is the SMILES notation for 3-benzyl-7-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine?
The canonical SMILES for 3-benzyl-7-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine is CN1CCC2CN(Cc3ccccc3)CCN2c2ccccc21.
What is the InChIKey of 3-benzyl-7-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine?
The InChIKey is OAJHYUMTMWIHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3/c1-21-12-11-18-16-22(15-17-7-3-2-4-8-17)13-14-23(18)20-10-6-5-9-19(20)21/h2-10,18H,11-16H2,1H3.
What are the key properties of 3-benzyl-7-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine?
3-benzyl-7-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine has a molecular weight of 307.44 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine is sourced from PubChem (CID 67001528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).