9-chloro-5-(3-chlorophenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide

C17H18BrCl2NO2 — CID 11957697

IUPAC9-chloro-5-(3-chlorophenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide
SMILESBr.CN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(Cl)c2)C1
InChIInChI=1S/C17H17Cl2NO2.BrH/c1-20-6-5-12-13(8-15(21)17(22)16(12)19)14(9-20)10-3-2-4-11(18)7-10;/h2-4,7-8,14,21-22H,5-6,9H2,1H3;1H
InChIKeyQEWVKGGLZQAOKJ-UHFFFAOYSA-N
MW419.15 g/mol
LogP4.60
Rot. Bonds1

About 9-chloro-5-(3-chlorophenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide

9-chloro-5-(3-chlorophenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide (PubChem CID 11957697) has the molecular formula C17H18BrCl2NO2 and a molecular weight of 419.15 g/mol. Its IUPAC name is 9-chloro-5-(3-chlorophenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide.

Molecular Properties

Compound Name9-chloro-5-(3-chlorophenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide
PubChem CID11957697
Molecular FormulaC17H18BrCl2NO2
Molecular Weight419.15 g/mol
Exact Mass416.99
IUPAC Name9-chloro-5-(3-chlorophenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide
SMILESBr.CN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(Cl)c2)C1
InChIInChI=1S/C17H17Cl2NO2.BrH/c1-20-6-5-12-13(8-15(21)17(22)16(12)19)14(9-20)10-3-2-4-11(18)7-10;/h2-4,7-8,14,21-22H,5-6,9H2,1H3;1H
InChIKeyQEWVKGGLZQAOKJ-UHFFFAOYSA-N
XLogP4.60
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.15
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 9-chloro-5-(3-chlorophenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide 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 9-chloro-5-(3-chlorophenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide?
The IUPAC name of 9-chloro-5-(3-chlorophenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide (CID 11957697) is 9-chloro-5-(3-chlorophenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide.
What is the SMILES notation for 9-chloro-5-(3-chlorophenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide?
The canonical SMILES for 9-chloro-5-(3-chlorophenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide is Br.CN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(Cl)c2)C1.
What is the InChIKey of 9-chloro-5-(3-chlorophenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide?
The InChIKey is QEWVKGGLZQAOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO2.BrH/c1-20-6-5-12-13(8-15(21)17(22)16(12)19)14(9-20)10-3-2-4-11(18)7-10;/h2-4,7-8,14,21-22H,5-6,9H2,1H3;1H.
What are the key properties of 9-chloro-5-(3-chlorophenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide?
9-chloro-5-(3-chlorophenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide has a molecular weight of 419.15 g/mol, XLogP of 4.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-(3-chlorophenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide is sourced from PubChem (CID 11957697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).