2-benzyl-7-bromo-10-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one

C20H21BrN2O2 — CID 68690023

IUPAC2-benzyl-7-bromo-10-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one
SMILESCOc1ccc(Br)c2c1CC1CN(Cc3ccccc3)CCN1C2=O
InChIInChI=1S/C20H21BrN2O2/c1-25-18-8-7-17(21)19-16(18)11-15-13-22(9-10-23(15)20(19)24)12-14-5-3-2-4-6-14/h2-8,15H,9-13H2,1H3
InChIKeyANRFCIULAHZLEZ-UHFFFAOYSA-N
MW401.30 g/mol
LogP3.34
Rot. Bonds3

About 2-benzyl-7-bromo-10-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one

2-benzyl-7-bromo-10-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one (PubChem CID 68690023) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is 2-benzyl-7-bromo-10-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one.

Molecular Properties

Compound Name2-benzyl-7-bromo-10-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one
PubChem CID68690023
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Name2-benzyl-7-bromo-10-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one
SMILESCOc1ccc(Br)c2c1CC1CN(Cc3ccccc3)CCN1C2=O
InChIInChI=1S/C20H21BrN2O2/c1-25-18-8-7-17(21)19-16(18)11-15-13-22(9-10-23(15)20(19)24)12-14-5-3-2-4-6-14/h2-8,15H,9-13H2,1H3
InChIKeyANRFCIULAHZLEZ-UHFFFAOYSA-N
XLogP3.34
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-bromo-10-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one?
The IUPAC name of 2-benzyl-7-bromo-10-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one (CID 68690023) is 2-benzyl-7-bromo-10-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one.
What is the SMILES notation for 2-benzyl-7-bromo-10-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one?
The canonical SMILES for 2-benzyl-7-bromo-10-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one is COc1ccc(Br)c2c1CC1CN(Cc3ccccc3)CCN1C2=O.
What is the InChIKey of 2-benzyl-7-bromo-10-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one?
The InChIKey is ANRFCIULAHZLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-25-18-8-7-17(21)19-16(18)11-15-13-22(9-10-23(15)20(19)24)12-14-5-3-2-4-6-14/h2-8,15H,9-13H2,1H3.
What are the key properties of 2-benzyl-7-bromo-10-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one?
2-benzyl-7-bromo-10-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one has a molecular weight of 401.30 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-bromo-10-methoxy-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one is sourced from PubChem (CID 68690023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).