1-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone

C18H22BrN3O2 — CID 99777518

IUPAC1-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccc(Br)cc2c1CC(=O)N1CCN2CCOC[C@@H]2C1
InChIInChI=1S/C18H22BrN3O2/c1-12-15(16-8-13(19)2-3-17(16)20-12)9-18(23)22-5-4-21-6-7-24-11-14(21)10-22/h2-3,8,14,20H,4-7,9-11H2,1H3/t14-/m0/s1
InChIKeyYIXZPTXTPBCFRG-AWEZNQCLSA-N
MW392.30 g/mol
LogP2.32
Rot. Bonds2

About 1-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone

1-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone (PubChem CID 99777518) has the molecular formula C18H22BrN3O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is 1-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone
PubChem CID99777518
Molecular FormulaC18H22BrN3O2
Molecular Weight392.30 g/mol
Exact Mass391.09
IUPAC Name1-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccc(Br)cc2c1CC(=O)N1CCN2CCOC[C@@H]2C1
InChIInChI=1S/C18H22BrN3O2/c1-12-15(16-8-13(19)2-3-17(16)20-12)9-18(23)22-5-4-21-6-7-24-11-14(21)10-22/h2-3,8,14,20H,4-7,9-11H2,1H3/t14-/m0/s1
InChIKeyYIXZPTXTPBCFRG-AWEZNQCLSA-N
XLogP2.32
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone (CID 99777518) is 1-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone is Cc1[nH]c2ccc(Br)cc2c1CC(=O)N1CCN2CCOC[C@@H]2C1.
What is the InChIKey of 1-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is YIXZPTXTPBCFRG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22BrN3O2/c1-12-15(16-8-13(19)2-3-17(16)20-12)9-18(23)22-5-4-21-6-7-24-11-14(21)10-22/h2-3,8,14,20H,4-7,9-11H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone?
1-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 392.30 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 99777518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).