2-[2-(bromomethyl)azepan-1-yl]-3-methylquinoxaline

C16H20BrN3 — CID 116638816

IUPAC2-[2-(bromomethyl)azepan-1-yl]-3-methylquinoxaline
SMILESCc1nc2ccccc2nc1N1CCCCCC1CBr
InChIInChI=1S/C16H20BrN3/c1-12-16(19-15-9-5-4-8-14(15)18-12)20-10-6-2-3-7-13(20)11-17/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3
InChIKeyHLTHZXHYSBLJKJ-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.08
Rot. Bonds2

About 2-[2-(bromomethyl)azepan-1-yl]-3-methylquinoxaline

2-[2-(bromomethyl)azepan-1-yl]-3-methylquinoxaline (PubChem CID 116638816) has the molecular formula C16H20BrN3 and a molecular weight of 334.26 g/mol. Its IUPAC name is 2-[2-(bromomethyl)azepan-1-yl]-3-methylquinoxaline.

Molecular Properties

Compound Name2-[2-(bromomethyl)azepan-1-yl]-3-methylquinoxaline
PubChem CID116638816
Molecular FormulaC16H20BrN3
Molecular Weight334.26 g/mol
Exact Mass333.08
IUPAC Name2-[2-(bromomethyl)azepan-1-yl]-3-methylquinoxaline
SMILESCc1nc2ccccc2nc1N1CCCCCC1CBr
InChIInChI=1S/C16H20BrN3/c1-12-16(19-15-9-5-4-8-14(15)18-12)20-10-6-2-3-7-13(20)11-17/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3
InChIKeyHLTHZXHYSBLJKJ-UHFFFAOYSA-N
XLogP4.08
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[2-(bromomethyl)azepan-1-yl]-3-methylquinoxaline 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-[2-(2-chloroethyl)piperidin-1-yl]-3-methylquinoxaline
CID 63392658
N-[[1-(3-methylquinoxalin-2-yl)pyrrolidin-2-yl]methyl]propan-2-amine
CID 62591635
2-[2-(bromomethyl)azepan-1-yl]quinoxaline
CID 116638719
2-[2-(bromomethyl)piperidin-1-yl]-3-methylpyrazine
CID 83063668
2-methyl-3-[(2S)-2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]quinoxaline
CID 100692414
[1-(3-methylquinolin-2-yl)azepan-2-yl]methanamine
CID 116640310
[4-methyl-1-(3-methylquinoxalin-2-yl)piperidin-2-yl]methanamine
CID 103442544
3-(bromomethyl)-2-(2-ethylpiperidin-1-yl)quinoline
CID 107079898
[4-methyl-1-(3-methylquinoxalin-2-yl)piperazin-2-yl]methanamine
CID 80506485
[(2R)-1-(3-ethoxyquinoxalin-2-yl)piperidin-2-yl]methanol
CID 97177742
1-[2-(bromomethyl)azepan-1-yl]isoquinolin-7-ol
CID 106543195
[1-(3-ethoxyquinoxalin-2-yl)piperidin-2-yl]methanamine;hydrochloride
CID 71639684

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)azepan-1-yl]-3-methylquinoxaline?
The IUPAC name of 2-[2-(bromomethyl)azepan-1-yl]-3-methylquinoxaline (CID 116638816) is 2-[2-(bromomethyl)azepan-1-yl]-3-methylquinoxaline.
What is the SMILES notation for 2-[2-(bromomethyl)azepan-1-yl]-3-methylquinoxaline?
The canonical SMILES for 2-[2-(bromomethyl)azepan-1-yl]-3-methylquinoxaline is Cc1nc2ccccc2nc1N1CCCCCC1CBr.
What is the InChIKey of 2-[2-(bromomethyl)azepan-1-yl]-3-methylquinoxaline?
The InChIKey is HLTHZXHYSBLJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3/c1-12-16(19-15-9-5-4-8-14(15)18-12)20-10-6-2-3-7-13(20)11-17/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3.
What are the key properties of 2-[2-(bromomethyl)azepan-1-yl]-3-methylquinoxaline?
2-[2-(bromomethyl)azepan-1-yl]-3-methylquinoxaline has a molecular weight of 334.26 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)azepan-1-yl]-3-methylquinoxaline is sourced from PubChem (CID 116638816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).