[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone

C19H21BrN2O4 — CID 108545851

IUPAC[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)c3ccc(Br)o3)CC2)cc1
InChIInChI=1S/C19H21BrN2O4/c1-2-25-15-6-4-14(5-7-15)18(23)21-10-3-11-22(13-12-21)19(24)16-8-9-17(20)26-16/h4-9H,2-3,10-13H2,1H3
InChIKeyHEJDCEVMFMLEEJ-UHFFFAOYSA-N
MW421.29 g/mol
LogP3.43
Rot. Bonds4

About [4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone

[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone (PubChem CID 108545851) has the molecular formula C19H21BrN2O4 and a molecular weight of 421.29 g/mol. Its IUPAC name is [4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
PubChem CID108545851
Molecular FormulaC19H21BrN2O4
Molecular Weight421.29 g/mol
Exact Mass420.07
IUPAC Name[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)c3ccc(Br)o3)CC2)cc1
InChIInChI=1S/C19H21BrN2O4/c1-2-25-15-6-4-14(5-7-15)18(23)21-10-3-11-22(13-12-21)19(24)16-8-9-17(20)26-16/h4-9H,2-3,10-13H2,1H3
InChIKeyHEJDCEVMFMLEEJ-UHFFFAOYSA-N
XLogP3.43
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 39491697
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
CID 108545866
1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60702023
(5-bromofuran-2-yl)-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910902
(5-bromofuran-2-yl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107045
[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 39493722
(4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816656
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110808271
[4-(2-bromoethyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 80661218
azepan-1-yl-(5-bromofuran-2-yl)methanone
CID 750410
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108543772

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone?
The IUPAC name of [4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone (CID 108545851) is [4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone.
What is the SMILES notation for [4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone?
The canonical SMILES for [4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone is CCOc1ccc(C(=O)N2CCCN(C(=O)c3ccc(Br)o3)CC2)cc1.
What is the InChIKey of [4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone?
The InChIKey is HEJDCEVMFMLEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4/c1-2-25-15-6-4-14(5-7-15)18(23)21-10-3-11-22(13-12-21)19(24)16-8-9-17(20)26-16/h4-9H,2-3,10-13H2,1H3.
What are the key properties of [4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone?
[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone has a molecular weight of 421.29 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone is sourced from PubChem (CID 108545851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).