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

C26H28ClN3 — CID 67001454

IUPAC3-benzyl-6-[(2-chlorophenyl)methyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine
SMILESClc1ccccc1CN1Cc2ccccc2N2CCN(Cc3ccccc3)CC2C1
InChIInChI=1S/C26H28ClN3/c27-25-12-6-4-10-22(25)17-29-18-23-11-5-7-13-26(23)30-15-14-28(19-24(30)20-29)16-21-8-2-1-3-9-21/h1-13,24H,14-20H2
InChIKeyKMCWBUMBNAOARA-UHFFFAOYSA-N
MW417.98 g/mol
LogP5.05
Rot. Bonds4

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

3-benzyl-6-[(2-chlorophenyl)methyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine (PubChem CID 67001454) has the molecular formula C26H28ClN3 and a molecular weight of 417.98 g/mol. Its IUPAC name is 3-benzyl-6-[(2-chlorophenyl)methyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name3-benzyl-6-[(2-chlorophenyl)methyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine
PubChem CID67001454
Molecular FormulaC26H28ClN3
Molecular Weight417.98 g/mol
Exact Mass417.20
IUPAC Name3-benzyl-6-[(2-chlorophenyl)methyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine
SMILESClc1ccccc1CN1Cc2ccccc2N2CCN(Cc3ccccc3)CC2C1
InChIInChI=1S/C26H28ClN3/c27-25-12-6-4-10-22(25)17-29-18-23-11-5-7-13-26(23)30-15-14-28(19-24(30)20-29)16-21-8-2-1-3-9-21/h1-13,24H,14-20H2
InChIKeyKMCWBUMBNAOARA-UHFFFAOYSA-N
XLogP5.05
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.98
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile
CID 67001933
(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone
CID 67001639
1-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-2-pyridin-3-ylethanone
CID 67001185
3-benzyl-7-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine
CID 67001528
3-benzyl-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
CID 54671152
6-[(4-bromophenyl)methyl]-3-methyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine
CID 67001718
2-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-1-pyridin-3-ylethanone
CID 54670494
(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 54671056
3-benzyl-N-(2-methylpropyl)-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
CID 54671057
(4aR)-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline
CID 151381048
(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(1H-pyrazol-4-yl)methanone
CID 67001619
(9aS)-2-[(2-chlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738363

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[(2-chlorophenyl)methyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine?
The IUPAC name of 3-benzyl-6-[(2-chlorophenyl)methyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine (CID 67001454) is 3-benzyl-6-[(2-chlorophenyl)methyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for 3-benzyl-6-[(2-chlorophenyl)methyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine?
The canonical SMILES for 3-benzyl-6-[(2-chlorophenyl)methyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine is Clc1ccccc1CN1Cc2ccccc2N2CCN(Cc3ccccc3)CC2C1.
What is the InChIKey of 3-benzyl-6-[(2-chlorophenyl)methyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine?
The InChIKey is KMCWBUMBNAOARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3/c27-25-12-6-4-10-22(25)17-29-18-23-11-5-7-13-26(23)30-15-14-28(19-24(30)20-29)16-21-8-2-1-3-9-21/h1-13,24H,14-20H2.
What are the key properties of 3-benzyl-6-[(2-chlorophenyl)methyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine?
3-benzyl-6-[(2-chlorophenyl)methyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine has a molecular weight of 417.98 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[(2-chlorophenyl)methyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 67001454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).