(2-bromofuran-3-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone

C12H16BrNO3 — CID 107404696

IUPAC(2-bromofuran-3-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2ccoc2Br)CC1
InChIInChI=1S/C12H16BrNO3/c1-12(16)4-2-6-14(7-5-12)11(15)9-3-8-17-10(9)13/h3,8,16H,2,4-7H2,1H3
InChIKeyFDJAHKMJHBWUPZ-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.42
Rot. Bonds1

About (2-bromofuran-3-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone

(2-bromofuran-3-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone (PubChem CID 107404696) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is (2-bromofuran-3-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-bromofuran-3-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone
PubChem CID107404696
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name(2-bromofuran-3-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2ccoc2Br)CC1
InChIInChI=1S/C12H16BrNO3/c1-12(16)4-2-6-14(7-5-12)11(15)9-3-8-17-10(9)13/h3,8,16H,2,4-7H2,1H3
InChIKeyFDJAHKMJHBWUPZ-UHFFFAOYSA-N
XLogP2.42
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406239
1-(2-bromofuran-3-carbonyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106151780
1-(2-bromofuran-3-carbonyl)-3,3-dimethylpiperidine-2-carboxylic acid
CID 114085166
(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406432
(2-bromofuran-3-yl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 106852656
(2-bromofuran-3-yl)-(4-chloropiperidin-1-yl)methanone
CID 106856052
1-(2-bromofuran-3-carbonyl)piperidin-3-one
CID 106852248
(4-hydroxy-4-methylazepan-1-yl)-(2-methoxyphenyl)methanone
CID 107406615
(2-bromofuran-3-yl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 106852804
(2-bromofuran-3-yl)-(3-hydroxypiperidin-1-yl)methanone
CID 106852967
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107408933
(5-chloro-2-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404871

Frequently Asked Questions

What is the IUPAC name of (2-bromofuran-3-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The IUPAC name of (2-bromofuran-3-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone (CID 107404696) is (2-bromofuran-3-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone.
What is the SMILES notation for (2-bromofuran-3-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The canonical SMILES for (2-bromofuran-3-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone is CC1(O)CCCN(C(=O)c2ccoc2Br)CC1.
What is the InChIKey of (2-bromofuran-3-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The InChIKey is FDJAHKMJHBWUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-12(16)4-2-6-14(7-5-12)11(15)9-3-8-17-10(9)13/h3,8,16H,2,4-7H2,1H3.
What are the key properties of (2-bromofuran-3-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
(2-bromofuran-3-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone has a molecular weight of 302.17 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromofuran-3-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone is sourced from PubChem (CID 107404696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).