7-[bromo-(2-iodophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C17H15BrINO — CID 61096575

IUPAC7-[bromo-(2-iodophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(C(Br)c3ccccc3I)ccc2N1
InChIInChI=1S/C17H15BrINO/c18-17(13-5-1-2-6-14(13)19)12-8-9-15-11(10-12)4-3-7-16(21)20-15/h1-2,5-6,8-10,17H,3-4,7H2,(H,20,21)
InChIKeyXDNWQKBLFMYURL-UHFFFAOYSA-N
MW456.12 g/mol
LogP5.05
Rot. Bonds2

About 7-[bromo-(2-iodophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-[bromo-(2-iodophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 61096575) has the molecular formula C17H15BrINO and a molecular weight of 456.12 g/mol. Its IUPAC name is 7-[bromo-(2-iodophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[bromo-(2-iodophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID61096575
Molecular FormulaC17H15BrINO
Molecular Weight456.12 g/mol
Exact Mass454.94
IUPAC Name7-[bromo-(2-iodophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(C(Br)c3ccccc3I)ccc2N1
InChIInChI=1S/C17H15BrINO/c18-17(13-5-1-2-6-14(13)19)12-8-9-15-11(10-12)4-3-7-16(21)20-15/h1-2,5-6,8-10,17H,3-4,7H2,(H,20,21)
InChIKeyXDNWQKBLFMYURL-UHFFFAOYSA-N
XLogP5.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.12
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-[bromo-(3-iodophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 63442904
7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61096772
7-[amino-(2-fluorophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43342867
6-[bromo-(2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61098118
7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61098978
7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61086259
5-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]-1,3-dihydroindol-2-one
CID 61098131
5-[chloro-(2-iodophenyl)methyl]-1,3-dihydroindol-2-one
CID 61086610
7-[(1R)-1-aminoethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82759360
6-[bromo-(3,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 107980890
2-amino-2-(2-iodophenyl)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]acetamide
CID 166365058
7-(1-amino-3,3,3-trifluoropropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43165286

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(2-iodophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-[bromo-(2-iodophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 61096575) is 7-[bromo-(2-iodophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-[bromo-(2-iodophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-[bromo-(2-iodophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1CCCc2cc(C(Br)c3ccccc3I)ccc2N1.
What is the InChIKey of 7-[bromo-(2-iodophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is XDNWQKBLFMYURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrINO/c18-17(13-5-1-2-6-14(13)19)12-8-9-15-11(10-12)4-3-7-16(21)20-15/h1-2,5-6,8-10,17H,3-4,7H2,(H,20,21).
What are the key properties of 7-[bromo-(2-iodophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-[bromo-(2-iodophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 456.12 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(2-iodophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 61096575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).