[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-bromo-6-fluorophenyl)methanone

C14H17Br2FN2O — CID 114561026

IUPAC[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-bromo-6-fluorophenyl)methanone
SMILESO=C(c1c(F)cccc1Br)N1CCCN(CCBr)CC1
InChIInChI=1S/C14H17Br2FN2O/c15-5-8-18-6-2-7-19(10-9-18)14(20)13-11(16)3-1-4-12(13)17/h1,3-4H,2,5-10H2
InChIKeyRDKRREVNVSKIQE-UHFFFAOYSA-N
MW408.11 g/mol
LogP3.13
Rot. Bonds3

About [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-bromo-6-fluorophenyl)methanone

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-bromo-6-fluorophenyl)methanone (PubChem CID 114561026) has the molecular formula C14H17Br2FN2O and a molecular weight of 408.11 g/mol. Its IUPAC name is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-bromo-6-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-bromo-6-fluorophenyl)methanone
PubChem CID114561026
Molecular FormulaC14H17Br2FN2O
Molecular Weight408.11 g/mol
Exact Mass405.97
IUPAC Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-bromo-6-fluorophenyl)methanone
SMILESO=C(c1c(F)cccc1Br)N1CCCN(CCBr)CC1
InChIInChI=1S/C14H17Br2FN2O/c15-5-8-18-6-2-7-19(10-9-18)14(20)13-11(16)3-1-4-12(13)17/h1,3-4H,2,5-10H2
InChIKeyRDKRREVNVSKIQE-UHFFFAOYSA-N
XLogP3.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.11
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-6-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 114560153
(2-bromo-6-fluorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 114560996
(2-bromo-6-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 113250757
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 80666256
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone
CID 80666247
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 80666361
4-(2-bromo-6-fluorobenzoyl)piperazine-1-sulfonamide
CID 115678904
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
CID 80666145
[4-(2-bromoethoxy)piperidin-1-yl]-(2-bromo-6-fluorophenyl)methanone
CID 114561107
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 80665013
(2-bromo-6-fluorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 113251014
(2-chloro-6-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 137345496

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-bromo-6-fluorophenyl)methanone?
The IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-bromo-6-fluorophenyl)methanone (CID 114561026) is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-bromo-6-fluorophenyl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-bromo-6-fluorophenyl)methanone?
The canonical SMILES for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-bromo-6-fluorophenyl)methanone is O=C(c1c(F)cccc1Br)N1CCCN(CCBr)CC1.
What is the InChIKey of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-bromo-6-fluorophenyl)methanone?
The InChIKey is RDKRREVNVSKIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2FN2O/c15-5-8-18-6-2-7-19(10-9-18)14(20)13-11(16)3-1-4-12(13)17/h1,3-4H,2,5-10H2.
What are the key properties of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-bromo-6-fluorophenyl)methanone?
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-bromo-6-fluorophenyl)methanone has a molecular weight of 408.11 g/mol, XLogP of 3.13, 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]-(2-bromo-6-fluorophenyl)methanone is sourced from PubChem (CID 114561026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).