(5-bromofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone

C13H18BrNO2 — CID 65283148

IUPAC(5-bromofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C13H18BrNO2/c1-13(2)6-3-8-15(9-7-13)12(16)10-4-5-11(14)17-10/h4-5H,3,6-9H2,1-2H3
InChIKeyAQKPIKKAZUUZJB-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.69
Rot. Bonds1

About (5-bromofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone

(5-bromofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone (PubChem CID 65283148) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone
PubChem CID65283148
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name(5-bromofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C13H18BrNO2/c1-13(2)6-3-8-15(9-7-13)12(16)10-4-5-11(14)17-10/h4-5H,3,6-9H2,1-2H3
InChIKeyAQKPIKKAZUUZJB-UHFFFAOYSA-N
XLogP3.69
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

azepan-1-yl-(5-bromofuran-2-yl)methanone
CID 750410
1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60702023
(5-bromofuran-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 62060856
(5-bromofuran-2-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560232
1-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]ethanone
CID 84581067
1-(5-bromofuran-2-carbonyl)-4-propylpiperidine-4-carboxylic acid
CID 63125093
(5-bromofuran-2-yl)-(4-propylazepan-1-yl)methanone
CID 49008152
(5-bromofuran-2-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119560231
(5-amino-1-benzofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone
CID 65283899
1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 39492865
[4-(1-bromoethyl)piperidin-1-yl]-(5-bromofuran-2-yl)methanone
CID 106839225
(5-bromofuran-2-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488242

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone?
The IUPAC name of (5-bromofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone (CID 65283148) is (5-bromofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone?
The canonical SMILES for (5-bromofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone is CC1(C)CCCN(C(=O)c2ccc(Br)o2)CC1.
What is the InChIKey of (5-bromofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone?
The InChIKey is AQKPIKKAZUUZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-13(2)6-3-8-15(9-7-13)12(16)10-4-5-11(14)17-10/h4-5H,3,6-9H2,1-2H3.
What are the key properties of (5-bromofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone?
(5-bromofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone has a molecular weight of 300.20 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone is sourced from PubChem (CID 65283148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).