2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanone

C23H26BrN4O2+ — CID 2349030

IUPAC2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cn2nc(CNc3ccc(Br)cc3)[n+]3c2CCCCC3)cc1
InChIInChI=1S/C23H26BrN4O2/c1-30-20-12-6-17(7-13-20)21(29)16-28-23-5-3-2-4-14-27(23)22(26-28)15-25-19-10-8-18(24)9-11-19/h6-13,25H,2-5,14-16H2,1H3/q+1
InChIKeyCLOKSKXKKMRHCM-UHFFFAOYSA-N
MW470.39 g/mol
LogP4.16
Rot. Bonds7

About 2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanone

2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanone (PubChem CID 2349030) has the molecular formula C23H26BrN4O2+ and a molecular weight of 470.39 g/mol. Its IUPAC name is 2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanone
PubChem CID2349030
Molecular FormulaC23H26BrN4O2+
Molecular Weight470.39 g/mol
Exact Mass469.12
IUPAC Name2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cn2nc(CNc3ccc(Br)cc3)[n+]3c2CCCCC3)cc1
InChIInChI=1S/C23H26BrN4O2/c1-30-20-12-6-17(7-13-20)21(29)16-28-23-5-3-2-4-14-27(23)22(26-28)15-25-19-10-8-18(24)9-11-19/h6-13,25H,2-5,14-16H2,1H3/q+1
InChIKeyCLOKSKXKKMRHCM-UHFFFAOYSA-N
XLogP4.16
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanone 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-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanone (CID 2349030) is 2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)Cn2nc(CNc3ccc(Br)cc3)[n+]3c2CCCCC3)cc1.
What is the InChIKey of 2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is CLOKSKXKKMRHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN4O2/c1-30-20-12-6-17(7-13-20)21(29)16-28-23-5-3-2-4-14-27(23)22(26-28)15-25-19-10-8-18(24)9-11-19/h6-13,25H,2-5,14-16H2,1H3/q+1.
What are the key properties of 2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 470.39 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 2349030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).