4-[(5-bromofuran-2-yl)methyl]-6-methyl-1,4-oxazepane

C11H16BrNO2 — CID 131213802

IUPAC4-[(5-bromofuran-2-yl)methyl]-6-methyl-1,4-oxazepane
SMILESCC1COCCN(Cc2ccc(Br)o2)C1
InChIInChI=1S/C11H16BrNO2/c1-9-6-13(4-5-14-8-9)7-10-2-3-11(12)15-10/h2-3,9H,4-8H2,1H3
InChIKeyJZPCSZJSZSKYOZ-UHFFFAOYSA-N
MW274.16 g/mol
LogP2.51
Rot. Bonds2

About 4-[(5-bromofuran-2-yl)methyl]-6-methyl-1,4-oxazepane

4-[(5-bromofuran-2-yl)methyl]-6-methyl-1,4-oxazepane (PubChem CID 131213802) has the molecular formula C11H16BrNO2 and a molecular weight of 274.16 g/mol. Its IUPAC name is 4-[(5-bromofuran-2-yl)methyl]-6-methyl-1,4-oxazepane.

Molecular Properties

Compound Name4-[(5-bromofuran-2-yl)methyl]-6-methyl-1,4-oxazepane
PubChem CID131213802
Molecular FormulaC11H16BrNO2
Molecular Weight274.16 g/mol
Exact Mass273.04
IUPAC Name4-[(5-bromofuran-2-yl)methyl]-6-methyl-1,4-oxazepane
SMILESCC1COCCN(Cc2ccc(Br)o2)C1
InChIInChI=1S/C11H16BrNO2/c1-9-6-13(4-5-14-8-9)7-10-2-3-11(12)15-10/h2-3,9H,4-8H2,1H3
InChIKeyJZPCSZJSZSKYOZ-UHFFFAOYSA-N
XLogP2.51
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(5-bromofuran-2-yl)methyl]-3-methylpiperazine
CID 104976695
4-[(5-bromofuran-2-yl)methyl]-2-(bromomethyl)morpholine
CID 131047863
1-[4-[(5-bromofuran-2-yl)methyl]morpholin-2-yl]ethanamine
CID 115314919
1-[(5-bromofuran-2-yl)methyl]-4-methylpyrrolidin-3-ol
CID 127008917
1-[(5-bromofuran-2-yl)methyl]-3-cyclopropylpyrrolidine
CID 130909482
(2R)-4-[(5-bromofuran-2-yl)methyl]-2-[(2S)-oxolan-2-yl]morpholine
CID 99832542
(2S)-4-[(5-bromofuran-2-yl)methyl]-2-[(2S)-oxolan-2-yl]morpholine
CID 99832541
4-ethyl-6-methyl-1,4-oxazepane
CID 91104812
1-[1-[(5-bromofuran-2-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63263347
4-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]morpholine
CID 155546801
1-[(5-bromofuran-2-yl)methyl]-4-methylpiperazine
CID 2838208
[(3S)-1-[(5-bromofuran-2-yl)methyl]pyrrolidin-3-yl]methanol
CID 94407935

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromofuran-2-yl)methyl]-6-methyl-1,4-oxazepane?
The IUPAC name of 4-[(5-bromofuran-2-yl)methyl]-6-methyl-1,4-oxazepane (CID 131213802) is 4-[(5-bromofuran-2-yl)methyl]-6-methyl-1,4-oxazepane.
What is the SMILES notation for 4-[(5-bromofuran-2-yl)methyl]-6-methyl-1,4-oxazepane?
The canonical SMILES for 4-[(5-bromofuran-2-yl)methyl]-6-methyl-1,4-oxazepane is CC1COCCN(Cc2ccc(Br)o2)C1.
What is the InChIKey of 4-[(5-bromofuran-2-yl)methyl]-6-methyl-1,4-oxazepane?
The InChIKey is JZPCSZJSZSKYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2/c1-9-6-13(4-5-14-8-9)7-10-2-3-11(12)15-10/h2-3,9H,4-8H2,1H3.
What are the key properties of 4-[(5-bromofuran-2-yl)methyl]-6-methyl-1,4-oxazepane?
4-[(5-bromofuran-2-yl)methyl]-6-methyl-1,4-oxazepane has a molecular weight of 274.16 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromofuran-2-yl)methyl]-6-methyl-1,4-oxazepane is sourced from PubChem (CID 131213802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).