[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone

C14H18BrIN2O — CID 80666361

IUPAC[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
SMILESO=C(c1cccc(I)c1)N1CCCN(CCBr)CC1
InChIInChI=1S/C14H18BrIN2O/c15-5-8-17-6-2-7-18(10-9-17)14(19)12-3-1-4-13(16)11-12/h1,3-4,11H,2,5-10H2
InChIKeyFVGKJVGTNSRXBI-UHFFFAOYSA-N
MW437.12 g/mol
LogP2.83
Rot. Bonds3

About [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone (PubChem CID 80666361) has the molecular formula C14H18BrIN2O and a molecular weight of 437.12 g/mol. Its IUPAC name is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
PubChem CID80666361
Molecular FormulaC14H18BrIN2O
Molecular Weight437.12 g/mol
Exact Mass435.96
IUPAC Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
SMILESO=C(c1cccc(I)c1)N1CCCN(CCBr)CC1
InChIInChI=1S/C14H18BrIN2O/c15-5-8-17-6-2-7-18(10-9-17)14(19)12-3-1-4-13(16)11-12/h1,3-4,11H,2,5-10H2
InChIKeyFVGKJVGTNSRXBI-UHFFFAOYSA-N
XLogP2.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.12
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azetidin-1-yl-(3-iodophenyl)methanone
CID 58181602
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 95751596
[4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 80661118
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 80666256
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
CID 80666145
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 80665931
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 80665805
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 80666043
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 95752516
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone
CID 80666247
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-bromo-6-fluorophenyl)methanone
CID 114561026
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 80665013

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone?
The IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone (CID 80666361) is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone?
The canonical SMILES for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone is O=C(c1cccc(I)c1)N1CCCN(CCBr)CC1.
What is the InChIKey of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone?
The InChIKey is FVGKJVGTNSRXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrIN2O/c15-5-8-17-6-2-7-18(10-9-17)14(19)12-3-1-4-13(16)11-12/h1,3-4,11H,2,5-10H2.
What are the key properties of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone?
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone has a molecular weight of 437.12 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone is sourced from PubChem (CID 80666361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).