6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine

C17H18N4O — CID 164762728

IUPAC6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine
SMILESCC(c1ccc2nccnc2c1)N1CCc2ncoc2CC1
InChIInChI=1S/C17H18N4O/c1-12(13-2-3-14-16(10-13)19-7-6-18-14)21-8-4-15-17(5-9-21)22-11-20-15/h2-3,6-7,10-12H,4-5,8-9H2,1H3
InChIKeyIKNWZEXDPGEHLC-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.78
Rot. Bonds2

About 6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine

6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine (PubChem CID 164762728) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine.

Molecular Properties

Compound Name6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine
PubChem CID164762728
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine
SMILESCC(c1ccc2nccnc2c1)N1CCc2ncoc2CC1
InChIInChI=1S/C17H18N4O/c1-12(13-2-3-14-16(10-13)19-7-6-18-14)21-8-4-15-17(5-9-21)22-11-20-15/h2-3,6-7,10-12H,4-5,8-9H2,1H3
InChIKeyIKNWZEXDPGEHLC-UHFFFAOYSA-N
XLogP2.78
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine 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 6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine?
The IUPAC name of 6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine (CID 164762728) is 6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine.
What is the SMILES notation for 6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine?
The canonical SMILES for 6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine is CC(c1ccc2nccnc2c1)N1CCc2ncoc2CC1.
What is the InChIKey of 6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine?
The InChIKey is IKNWZEXDPGEHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-12(13-2-3-14-16(10-13)19-7-6-18-14)21-8-4-15-17(5-9-21)22-11-20-15/h2-3,6-7,10-12H,4-5,8-9H2,1H3.
What are the key properties of 6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine?
6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine has a molecular weight of 294.36 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine is sourced from PubChem (CID 164762728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).