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

C12H15BrN2O3 — CID 60702023

IUPAC1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C12H15BrN2O3/c1-9(16)14-5-2-6-15(8-7-14)12(17)10-3-4-11(13)18-10/h3-4H,2,5-8H2,1H3
InChIKeyFVKYZEODSADNNG-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.74
Rot. Bonds1

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

1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 60702023) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID60702023
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C12H15BrN2O3/c1-9(16)14-5-2-6-15(8-7-14)12(17)10-3-4-11(13)18-10/h3-4H,2,5-8H2,1H3
InChIKeyFVKYZEODSADNNG-UHFFFAOYSA-N
XLogP1.74
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-(5-bromofuran-2-yl)methanone
CID 750410
[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
CID 108545866
(5-bromofuran-2-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308791
(5-bromofuran-2-yl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545693
1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 39492865
(5-bromofuran-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 62060856
(5-bromofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone
CID 65283148
3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543314
1-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]ethanone
CID 84581067
[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108545851
[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110814815
[4-(1-bromoethyl)piperidin-1-yl]-(5-bromofuran-2-yl)methanone
CID 106839225

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 60702023) is 1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2ccc(Br)o2)CC1.
What is the InChIKey of 1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is FVKYZEODSADNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-9(16)14-5-2-6-15(8-7-14)12(17)10-3-4-11(13)18-10/h3-4H,2,5-8H2,1H3.
What are the key properties of 1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 315.17 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 60702023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).