2-bromo-9-ethyl-7-methyl-4-methylsulfanyl-6,7-dihydropyridazino[1,6-a]azepine

C13H17BrN2S — CID 123968307

IUPAC2-bromo-9-ethyl-7-methyl-4-methylsulfanyl-6,7-dihydropyridazino[1,6-a]azepine
SMILESCCC1=CC(C)CC=C2C(SC)=CC(Br)=NN12
InChIInChI=1S/C13H17BrN2S/c1-4-10-7-9(2)5-6-11-12(17-3)8-13(14)15-16(10)11/h6-9H,4-5H2,1-3H3
InChIKeyVDKUAPRQSAOSIG-UHFFFAOYSA-N
MW313.26 g/mol
LogP4.47
Rot. Bonds2

About 2-bromo-9-ethyl-7-methyl-4-methylsulfanyl-6,7-dihydropyridazino[1,6-a]azepine

2-bromo-9-ethyl-7-methyl-4-methylsulfanyl-6,7-dihydropyridazino[1,6-a]azepine (PubChem CID 123968307) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 2-bromo-9-ethyl-7-methyl-4-methylsulfanyl-6,7-dihydropyridazino[1,6-a]azepine.

Molecular Properties

Compound Name2-bromo-9-ethyl-7-methyl-4-methylsulfanyl-6,7-dihydropyridazino[1,6-a]azepine
PubChem CID123968307
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC Name2-bromo-9-ethyl-7-methyl-4-methylsulfanyl-6,7-dihydropyridazino[1,6-a]azepine
SMILESCCC1=CC(C)CC=C2C(SC)=CC(Br)=NN12
InChIInChI=1S/C13H17BrN2S/c1-4-10-7-9(2)5-6-11-12(17-3)8-13(14)15-16(10)11/h6-9H,4-5H2,1-3H3
InChIKeyVDKUAPRQSAOSIG-UHFFFAOYSA-N
XLogP4.47
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-bromo-9-ethyl-7-methyl-4-methylsulfanyl-6,7-dihydropyridazino[1,6-a]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 2-bromo-9-ethyl-7-methyl-4-methylsulfanyl-6,7-dihydropyridazino[1,6-a]azepine?
The IUPAC name of 2-bromo-9-ethyl-7-methyl-4-methylsulfanyl-6,7-dihydropyridazino[1,6-a]azepine (CID 123968307) is 2-bromo-9-ethyl-7-methyl-4-methylsulfanyl-6,7-dihydropyridazino[1,6-a]azepine.
What is the SMILES notation for 2-bromo-9-ethyl-7-methyl-4-methylsulfanyl-6,7-dihydropyridazino[1,6-a]azepine?
The canonical SMILES for 2-bromo-9-ethyl-7-methyl-4-methylsulfanyl-6,7-dihydropyridazino[1,6-a]azepine is CCC1=CC(C)CC=C2C(SC)=CC(Br)=NN12.
What is the InChIKey of 2-bromo-9-ethyl-7-methyl-4-methylsulfanyl-6,7-dihydropyridazino[1,6-a]azepine?
The InChIKey is VDKUAPRQSAOSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S/c1-4-10-7-9(2)5-6-11-12(17-3)8-13(14)15-16(10)11/h6-9H,4-5H2,1-3H3.
What are the key properties of 2-bromo-9-ethyl-7-methyl-4-methylsulfanyl-6,7-dihydropyridazino[1,6-a]azepine?
2-bromo-9-ethyl-7-methyl-4-methylsulfanyl-6,7-dihydropyridazino[1,6-a]azepine has a molecular weight of 313.26 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9-ethyl-7-methyl-4-methylsulfanyl-6,7-dihydropyridazino[1,6-a]azepine is sourced from PubChem (CID 123968307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).