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

C12H16BrClN2O2 — CID 106689935

IUPAC[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chlorofuran-2-yl)methanone
SMILESO=C(c1ccc(Cl)o1)N1CCCN(CCBr)CC1
InChIInChI=1S/C12H16BrClN2O2/c13-4-7-15-5-1-6-16(9-8-15)12(17)10-2-3-11(14)18-10/h2-3H,1,4-9H2
InChIKeyAKINRSDTKBOTCX-UHFFFAOYSA-N
MW335.63 g/mol
LogP2.48
Rot. Bonds3

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

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chlorofuran-2-yl)methanone (PubChem CID 106689935) has the molecular formula C12H16BrClN2O2 and a molecular weight of 335.63 g/mol. Its IUPAC name is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chlorofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chlorofuran-2-yl)methanone
PubChem CID106689935
Molecular FormulaC12H16BrClN2O2
Molecular Weight335.63 g/mol
Exact Mass334.01
IUPAC Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chlorofuran-2-yl)methanone
SMILESO=C(c1ccc(Cl)o1)N1CCCN(CCBr)CC1
InChIInChI=1S/C12H16BrClN2O2/c13-4-7-15-5-1-6-16(9-8-15)12(17)10-2-3-11(14)18-10/h2-3H,1,4-9H2
InChIKeyAKINRSDTKBOTCX-UHFFFAOYSA-N
XLogP2.48
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.63
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chlorofuran-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(5-chlorofuran-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 87030559
(5-chlorofuran-2-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 29421852
(5-chlorofuran-2-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 95130228
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone
CID 80666247
(5-bromofuran-2-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308791
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-2-yl)methanone
CID 63393820
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
CID 106503101
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
CID 80666145
(5-chlorofuran-2-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone
CID 95346804
(5-chlorofuran-2-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 103601974
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
CID 107730346
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone
CID 80666142

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chlorofuran-2-yl)methanone?
The IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chlorofuran-2-yl)methanone (CID 106689935) is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chlorofuran-2-yl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chlorofuran-2-yl)methanone?
The canonical SMILES for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chlorofuran-2-yl)methanone is O=C(c1ccc(Cl)o1)N1CCCN(CCBr)CC1.
What is the InChIKey of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chlorofuran-2-yl)methanone?
The InChIKey is AKINRSDTKBOTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O2/c13-4-7-15-5-1-6-16(9-8-15)12(17)10-2-3-11(14)18-10/h2-3H,1,4-9H2.
What are the key properties of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chlorofuran-2-yl)methanone?
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chlorofuran-2-yl)methanone has a molecular weight of 335.63 g/mol, XLogP of 2.48, 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-chlorofuran-2-yl)methanone is sourced from PubChem (CID 106689935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).