5-[(2-bromo-4-iodophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine

C17H18BrIN2 — CID 167871721

IUPAC5-[(2-bromo-4-iodophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine
SMILESCN1CCCN(Cc2ccc(I)cc2Br)c2ccccc21
InChIInChI=1S/C17H18BrIN2/c1-20-9-4-10-21(17-6-3-2-5-16(17)20)12-13-7-8-14(19)11-15(13)18/h2-3,5-8,11H,4,9-10,12H2,1H3
InChIKeyRATCBIRCEKFZLH-UHFFFAOYSA-N
MW457.15 g/mol
LogP4.90
Rot. Bonds2

About 5-[(2-bromo-4-iodophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine

5-[(2-bromo-4-iodophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine (PubChem CID 167871721) has the molecular formula C17H18BrIN2 and a molecular weight of 457.15 g/mol. Its IUPAC name is 5-[(2-bromo-4-iodophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine.

Molecular Properties

Compound Name5-[(2-bromo-4-iodophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine
PubChem CID167871721
Molecular FormulaC17H18BrIN2
Molecular Weight457.15 g/mol
Exact Mass455.97
IUPAC Name5-[(2-bromo-4-iodophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine
SMILESCN1CCCN(Cc2ccc(I)cc2Br)c2ccccc21
InChIInChI=1S/C17H18BrIN2/c1-20-9-4-10-21(17-6-3-2-5-16(17)20)12-13-7-8-14(19)11-15(13)18/h2-3,5-8,11H,4,9-10,12H2,1H3
InChIKeyRATCBIRCEKFZLH-UHFFFAOYSA-N
XLogP4.90
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.15
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-iodophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine?
The IUPAC name of 5-[(2-bromo-4-iodophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine (CID 167871721) is 5-[(2-bromo-4-iodophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine.
What is the SMILES notation for 5-[(2-bromo-4-iodophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine?
The canonical SMILES for 5-[(2-bromo-4-iodophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine is CN1CCCN(Cc2ccc(I)cc2Br)c2ccccc21.
What is the InChIKey of 5-[(2-bromo-4-iodophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine?
The InChIKey is RATCBIRCEKFZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrIN2/c1-20-9-4-10-21(17-6-3-2-5-16(17)20)12-13-7-8-14(19)11-15(13)18/h2-3,5-8,11H,4,9-10,12H2,1H3.
What are the key properties of 5-[(2-bromo-4-iodophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine?
5-[(2-bromo-4-iodophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine has a molecular weight of 457.15 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-iodophenyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine is sourced from PubChem (CID 167871721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).