3-benzyl-9-methoxy-4a,5,6,7-tetrahydro-2H-pyrazino[1,2-a][1]benzazepine-1,4-dione

C21H22N2O3 — CID 68801081

IUPAC3-benzyl-9-methoxy-4a,5,6,7-tetrahydro-2H-pyrazino[1,2-a][1]benzazepine-1,4-dione
SMILESCOc1ccc2c(c1)CCCC1C(=O)N(Cc3ccccc3)CC(=O)N21
InChIInChI=1S/C21H22N2O3/c1-26-17-10-11-18-16(12-17)8-5-9-19-21(25)22(14-20(24)23(18)19)13-15-6-3-2-4-7-15/h2-4,6-7,10-12,19H,5,8-9,13-14H2,1H3
InChIKeyDJLOVXPDISWSMR-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.78
Rot. Bonds3

About 3-benzyl-9-methoxy-4a,5,6,7-tetrahydro-2H-pyrazino[1,2-a][1]benzazepine-1,4-dione

3-benzyl-9-methoxy-4a,5,6,7-tetrahydro-2H-pyrazino[1,2-a][1]benzazepine-1,4-dione (PubChem CID 68801081) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-benzyl-9-methoxy-4a,5,6,7-tetrahydro-2H-pyrazino[1,2-a][1]benzazepine-1,4-dione.

Molecular Properties

Compound Name3-benzyl-9-methoxy-4a,5,6,7-tetrahydro-2H-pyrazino[1,2-a][1]benzazepine-1,4-dione
PubChem CID68801081
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name3-benzyl-9-methoxy-4a,5,6,7-tetrahydro-2H-pyrazino[1,2-a][1]benzazepine-1,4-dione
SMILESCOc1ccc2c(c1)CCCC1C(=O)N(Cc3ccccc3)CC(=O)N21
InChIInChI=1S/C21H22N2O3/c1-26-17-10-11-18-16(12-17)8-5-9-19-21(25)22(14-20(24)23(18)19)13-15-6-3-2-4-7-15/h2-4,6-7,10-12,19H,5,8-9,13-14H2,1H3
InChIKeyDJLOVXPDISWSMR-UHFFFAOYSA-N
XLogP2.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-9-methoxy-4a,5,6,7-tetrahydro-2H-pyrazino[1,2-a][1]benzazepine-1,4-dione?
The IUPAC name of 3-benzyl-9-methoxy-4a,5,6,7-tetrahydro-2H-pyrazino[1,2-a][1]benzazepine-1,4-dione (CID 68801081) is 3-benzyl-9-methoxy-4a,5,6,7-tetrahydro-2H-pyrazino[1,2-a][1]benzazepine-1,4-dione.
What is the SMILES notation for 3-benzyl-9-methoxy-4a,5,6,7-tetrahydro-2H-pyrazino[1,2-a][1]benzazepine-1,4-dione?
The canonical SMILES for 3-benzyl-9-methoxy-4a,5,6,7-tetrahydro-2H-pyrazino[1,2-a][1]benzazepine-1,4-dione is COc1ccc2c(c1)CCCC1C(=O)N(Cc3ccccc3)CC(=O)N21.
What is the InChIKey of 3-benzyl-9-methoxy-4a,5,6,7-tetrahydro-2H-pyrazino[1,2-a][1]benzazepine-1,4-dione?
The InChIKey is DJLOVXPDISWSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-26-17-10-11-18-16(12-17)8-5-9-19-21(25)22(14-20(24)23(18)19)13-15-6-3-2-4-7-15/h2-4,6-7,10-12,19H,5,8-9,13-14H2,1H3.
What are the key properties of 3-benzyl-9-methoxy-4a,5,6,7-tetrahydro-2H-pyrazino[1,2-a][1]benzazepine-1,4-dione?
3-benzyl-9-methoxy-4a,5,6,7-tetrahydro-2H-pyrazino[1,2-a][1]benzazepine-1,4-dione has a molecular weight of 350.42 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-9-methoxy-4a,5,6,7-tetrahydro-2H-pyrazino[1,2-a][1]benzazepine-1,4-dione is sourced from PubChem (CID 68801081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).