2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone

C20H25BrN4O2 — CID 16583420

IUPAC2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
SMILESO=C(COc1ccc(Br)cc1)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C20H25BrN4O2/c21-16-7-9-17(10-8-16)27-14-19(26)24-11-4-5-15(13-24)20-23-22-18-6-2-1-3-12-25(18)20/h7-10,15H,1-6,11-14H2
InChIKeyUXOZTOSIDKZABT-UHFFFAOYSA-N
MW433.35 g/mol
LogP3.55
Rot. Bonds4

About 2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone

2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone (PubChem CID 16583420) has the molecular formula C20H25BrN4O2 and a molecular weight of 433.35 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
PubChem CID16583420
Molecular FormulaC20H25BrN4O2
Molecular Weight433.35 g/mol
Exact Mass432.12
IUPAC Name2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
SMILESO=C(COc1ccc(Br)cc1)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C20H25BrN4O2/c21-16-7-9-17(10-8-16)27-14-19(26)24-11-4-5-15(13-24)20-23-22-18-6-2-1-3-12-25(18)20/h7-10,15H,1-6,11-14H2
InChIKeyUXOZTOSIDKZABT-UHFFFAOYSA-N
XLogP3.55
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-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

Related Compounds

2-(4-methoxyphenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 55555709
2-phenoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870706
2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 55556789
2-(4-fluorophenoxy)-1-[(3R)-3-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]ethanone
CID 95831047
2-(4-methylphenyl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870725
(4-methoxyphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74614299
methyl 1-[2-(4-bromophenoxy)acetyl]piperidine-3-carboxylate
CID 78918831
2-cyclopent-2-en-1-yl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870724
[4-(oxolan-2-ylmethoxy)phenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 55556391
1-[2-(4-bromophenoxy)acetyl]piperidine-3-carbohydrazide
CID 54793928
2-(4-fluorophenoxy)-1-[3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 92623966
2-[4-(2-methylpropyl)phenyl]-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 134003141

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone (CID 16583420) is 2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone is O=C(COc1ccc(Br)cc1)N1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of 2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
The InChIKey is UXOZTOSIDKZABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O2/c21-16-7-9-17(10-8-16)27-14-19(26)24-11-4-5-15(13-24)20-23-22-18-6-2-1-3-12-25(18)20/h7-10,15H,1-6,11-14H2.
What are the key properties of 2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone has a molecular weight of 433.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 16583420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).