7-bromo-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one;7-bromo-2,3,4,5-tetrahydro-2-benzazepin-1-one;iodomethane

C22H25Br2IN2O2 — CID 158480149

IUPAC7-bromo-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one;7-bromo-2,3,4,5-tetrahydro-2-benzazepin-1-one;iodomethane
SMILESCI.CN1CCCc2cc(Br)ccc2C1=O.O=C1NCCCc2cc(Br)ccc21
InChIInChI=1S/C11H12BrNO.C10H10BrNO.CH3I/c1-13-6-2-3-8-7-9(12)4-5-10(8)11(13)14;11-8-3-4-9-7(6-8)2-1-5-12-10(9)13;1-2/h4-5,7H,2-3,6H2,1H3;3-4,6H,1-2,5H2,(H,12,13);1H3
InChIKeyHHKRNWABYQVLMK-UHFFFAOYSA-N
MW636.17 g/mol
LogP5.64
Rot. Bonds

About 7-bromo-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one;7-bromo-2,3,4,5-tetrahydro-2-benzazepin-1-one;iodomethane

7-bromo-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one;7-bromo-2,3,4,5-tetrahydro-2-benzazepin-1-one;iodomethane (PubChem CID 158480149) has the molecular formula C22H25Br2IN2O2 and a molecular weight of 636.17 g/mol. Its IUPAC name is 7-bromo-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one;7-bromo-2,3,4,5-tetrahydro-2-benzazepin-1-one;iodomethane.

Molecular Properties

Compound Name7-bromo-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one;7-bromo-2,3,4,5-tetrahydro-2-benzazepin-1-one;iodomethane
PubChem CID158480149
Molecular FormulaC22H25Br2IN2O2
Molecular Weight636.17 g/mol
Exact Mass633.93
IUPAC Name7-bromo-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one;7-bromo-2,3,4,5-tetrahydro-2-benzazepin-1-one;iodomethane
SMILESCI.CN1CCCc2cc(Br)ccc2C1=O.O=C1NCCCc2cc(Br)ccc21
InChIInChI=1S/C11H12BrNO.C10H10BrNO.CH3I/c1-13-6-2-3-8-7-9(12)4-5-10(8)11(13)14;11-8-3-4-9-7(6-8)2-1-5-12-10(9)13;1-2/h4-5,7H,2-3,6H2,1H3;3-4,6H,1-2,5H2,(H,12,13);1H3
InChIKeyHHKRNWABYQVLMK-UHFFFAOYSA-N
XLogP5.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.17
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-bromo-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one;7-bromo-2,3,4,5-tetrahydro-2-benzazepin-1-one;iodomethane 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 7-bromo-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one;7-bromo-2,3,4,5-tetrahydro-2-benzazepin-1-one;iodomethane?
The IUPAC name of 7-bromo-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one;7-bromo-2,3,4,5-tetrahydro-2-benzazepin-1-one;iodomethane (CID 158480149) is 7-bromo-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one;7-bromo-2,3,4,5-tetrahydro-2-benzazepin-1-one;iodomethane.
What is the SMILES notation for 7-bromo-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one;7-bromo-2,3,4,5-tetrahydro-2-benzazepin-1-one;iodomethane?
The canonical SMILES for 7-bromo-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one;7-bromo-2,3,4,5-tetrahydro-2-benzazepin-1-one;iodomethane is CI.CN1CCCc2cc(Br)ccc2C1=O.O=C1NCCCc2cc(Br)ccc21.
What is the InChIKey of 7-bromo-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one;7-bromo-2,3,4,5-tetrahydro-2-benzazepin-1-one;iodomethane?
The InChIKey is HHKRNWABYQVLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO.C10H10BrNO.CH3I/c1-13-6-2-3-8-7-9(12)4-5-10(8)11(13)14;11-8-3-4-9-7(6-8)2-1-5-12-10(9)13;1-2/h4-5,7H,2-3,6H2,1H3;3-4,6H,1-2,5H2,(H,12,13);1H3.
What are the key properties of 7-bromo-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one;7-bromo-2,3,4,5-tetrahydro-2-benzazepin-1-one;iodomethane?
7-bromo-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one;7-bromo-2,3,4,5-tetrahydro-2-benzazepin-1-one;iodomethane has a molecular weight of 636.17 g/mol, XLogP of 5.64, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one;7-bromo-2,3,4,5-tetrahydro-2-benzazepin-1-one;iodomethane is sourced from PubChem (CID 158480149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).