[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone

C13H17Br2N3O — CID 80666142

IUPAC[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone
SMILESO=C(c1ccc(Br)cn1)N1CCCN(CCBr)CC1
InChIInChI=1S/C13H17Br2N3O/c14-4-7-17-5-1-6-18(9-8-17)13(19)12-3-2-11(15)10-16-12/h2-3,10H,1,4-9H2
InChIKeyARXPIYYFLLIAHM-UHFFFAOYSA-N
MW391.11 g/mol
LogP2.39
Rot. Bonds3

About [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone (PubChem CID 80666142) has the molecular formula C13H17Br2N3O and a molecular weight of 391.11 g/mol. Its IUPAC name is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone
PubChem CID80666142
Molecular FormulaC13H17Br2N3O
Molecular Weight391.11 g/mol
Exact Mass388.97
IUPAC Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone
SMILESO=C(c1ccc(Br)cn1)N1CCCN(CCBr)CC1
InChIInChI=1S/C13H17Br2N3O/c14-4-7-17-5-1-6-18(9-8-17)13(19)12-3-2-11(15)10-16-12/h2-3,10H,1,4-9H2
InChIKeyARXPIYYFLLIAHM-UHFFFAOYSA-N
XLogP2.39
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.11
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-2-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 62952392
(5-bromo-2-pyridinyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 62953905
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 80665013
2-[4-(5-bromopyridine-2-carbonyl)piperazin-1-yl]ethanethioamide
CID 63336421
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
CID 107730346
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone
CID 80665317
6-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carbonitrile
CID 63750103
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 104637927
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 104637931
8-azaspiro[4.5]decan-8-yl-(5-bromo-2-pyridinyl)methanone
CID 63161313
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
CID 80666145
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chlorofuran-2-yl)methanone
CID 106689935

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone?
The IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone (CID 80666142) is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone?
The canonical SMILES for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone is O=C(c1ccc(Br)cn1)N1CCCN(CCBr)CC1.
What is the InChIKey of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone?
The InChIKey is ARXPIYYFLLIAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2N3O/c14-4-7-17-5-1-6-18(9-8-17)13(19)12-3-2-11(15)10-16-12/h2-3,10H,1,4-9H2.
What are the key properties of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone?
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone has a molecular weight of 391.11 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone is sourced from PubChem (CID 80666142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).