(5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone

C12H14BrIN2O — CID 113265244

IUPAC(5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1cc(Br)ccc1I)N1CCCNCC1
InChIInChI=1S/C12H14BrIN2O/c13-9-2-3-11(14)10(8-9)12(17)16-6-1-4-15-5-7-16/h2-3,8,15H,1,4-7H2
InChIKeyQOMSWJPLQSILDN-UHFFFAOYSA-N
MW409.07 g/mol
LogP2.49
Rot. Bonds1

About (5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone

(5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone (PubChem CID 113265244) has the molecular formula C12H14BrIN2O and a molecular weight of 409.07 g/mol. Its IUPAC name is (5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone
PubChem CID113265244
Molecular FormulaC12H14BrIN2O
Molecular Weight409.07 g/mol
Exact Mass407.93
IUPAC Name(5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1cc(Br)ccc1I)N1CCCNCC1
InChIInChI=1S/C12H14BrIN2O/c13-9-2-3-11(14)10(8-9)12(17)16-6-1-4-15-5-7-16/h2-3,8,15H,1,4-7H2
InChIKeyQOMSWJPLQSILDN-UHFFFAOYSA-N
XLogP2.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.07
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-2-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769373
(5-bromo-1-benzofuran-2-yl)-(1,4-diazepan-1-yl)methanone
CID 119414241
(4-bromo-2-methylphenyl)-piperazin-1-ylmethanone
CID 43629489
(2-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 16771837
(5-bromo-1H-indazol-3-yl)-(1,4-diazepan-1-yl)methanone
CID 119416903
(5-bromo-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43391591
azocan-1-yl-(5-bromo-2-chlorophenyl)methanone
CID 17167181
(5-bromo-2-iodophenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 113232778
(5-bromo-2-iodophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029701
[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone
CID 119417851
(5-bromo-2-iodophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 103602631
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone?
The IUPAC name of (5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone (CID 113265244) is (5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for (5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone is O=C(c1cc(Br)ccc1I)N1CCCNCC1.
What is the InChIKey of (5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone?
The InChIKey is QOMSWJPLQSILDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrIN2O/c13-9-2-3-11(14)10(8-9)12(17)16-6-1-4-15-5-7-16/h2-3,8,15H,1,4-7H2.
What are the key properties of (5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone?
(5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone has a molecular weight of 409.07 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 113265244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).