8-benzyl-3-propan-2-ylsulfanyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine

C17H21N3OS — CID 66993310

IUPAC8-benzyl-3-propan-2-ylsulfanyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine
SMILESCC(C)Sc1cnc2c(n1)OCCN(Cc1ccccc1)C2
InChIInChI=1S/C17H21N3OS/c1-13(2)22-16-10-18-15-12-20(8-9-21-17(15)19-16)11-14-6-4-3-5-7-14/h3-7,10,13H,8-9,11-12H2,1-2H3
InChIKeyCKBWCEDUBSOYKT-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.37
Rot. Bonds4

About 8-benzyl-3-propan-2-ylsulfanyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine

8-benzyl-3-propan-2-ylsulfanyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine (PubChem CID 66993310) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 8-benzyl-3-propan-2-ylsulfanyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine.

Molecular Properties

Compound Name8-benzyl-3-propan-2-ylsulfanyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine
PubChem CID66993310
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name8-benzyl-3-propan-2-ylsulfanyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine
SMILESCC(C)Sc1cnc2c(n1)OCCN(Cc1ccccc1)C2
InChIInChI=1S/C17H21N3OS/c1-13(2)22-16-10-18-15-12-20(8-9-21-17(15)19-16)11-14-6-4-3-5-7-14/h3-7,10,13H,8-9,11-12H2,1-2H3
InChIKeyCKBWCEDUBSOYKT-UHFFFAOYSA-N
XLogP3.37
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-benzyl-3-propan-2-ylsulfanyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine with MolForge

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

Launch Full Analysis

Related Compounds

2-[[4-[(2-Fluorophenyl)methylsulfanyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine
CID 22248498
N,N-dibenzyl-2-(3-methylpyrazin-2-yl)oxyethanamine
CID 53703019
8-benzyl-3-[(1R)-1-cyclopropylethoxy]-6,7,8,9-tetrahydropyrazino[2,3-f][1,4]oxazepine
CID 66993155
8-Benzyl-3-cyclopropyl-6,7,8,9-tetrahydropyrazino[2,3-f][1,4]oxazepine
CID 66993315
8-Benzyl-3-(cyclopent-1-en-1-yl)-6,7,8,9-tetrahydropyrazino[2,3-f][1,4]oxazepine
CID 66993365
8-Benzyl-3-(1-methylethoxy)-6,7,8,9-tetrahydropyrazino[2,3-f][1,4]oxazepine
CID 66993676
N,N-dibenzyl-1-(3-methylpyrazin-2-yl)oxyethanamine
CID 70607808
N,N-dibenzyl-1-(3-methylpyrazin-2-yl)oxyethanamine;hydrochloride
CID 70618679
N,N-dibenzyl-2-(3-methylpyrazin-2-yl)oxyethanamine;hydrochloride
CID 70618681
8-Benzyl-3-chloro-6,7,8,9-tetrahydropyrazino[2,3-f][1,4]oxazepine
CID 86648981
(6S)-8-benzyl-3-chloro-6-methyl-6,7,8,9-tetrahydropyrazino[2,3-f][1,4]oxazepine
CID 86648983
8-benzyl-3-cyclopenta-1,2,4-trien-1-yl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine
CID 87228540

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-propan-2-ylsulfanyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine?
The IUPAC name of 8-benzyl-3-propan-2-ylsulfanyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine (CID 66993310) is 8-benzyl-3-propan-2-ylsulfanyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine.
What is the SMILES notation for 8-benzyl-3-propan-2-ylsulfanyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine?
The canonical SMILES for 8-benzyl-3-propan-2-ylsulfanyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine is CC(C)Sc1cnc2c(n1)OCCN(Cc1ccccc1)C2.
What is the InChIKey of 8-benzyl-3-propan-2-ylsulfanyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine?
The InChIKey is CKBWCEDUBSOYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-13(2)22-16-10-18-15-12-20(8-9-21-17(15)19-16)11-14-6-4-3-5-7-14/h3-7,10,13H,8-9,11-12H2,1-2H3.
What are the key properties of 8-benzyl-3-propan-2-ylsulfanyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine?
8-benzyl-3-propan-2-ylsulfanyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine has a molecular weight of 315.44 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-propan-2-ylsulfanyl-7,9-dihydro-6H-pyrazino[2,3-f][1,4]oxazepine is sourced from PubChem (CID 66993310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).