1-benzofuran-3-yl-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone

C16H19NO4 — CID 56900521

IUPAC1-benzofuran-3-yl-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
SMILESO=C(c1coc2ccccc12)N1CCCC(O)(CO)CC1
InChIInChI=1S/C16H19NO4/c18-11-16(20)6-3-8-17(9-7-16)15(19)13-10-21-14-5-2-1-4-12(13)14/h1-2,4-5,10,18,20H,3,6-9,11H2
InChIKeyBUEQHZNJQZVFPC-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.78
Rot. Bonds2

About 1-benzofuran-3-yl-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone

1-benzofuran-3-yl-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 56900521) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-benzofuran-3-yl-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-3-yl-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID56900521
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name1-benzofuran-3-yl-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
SMILESO=C(c1coc2ccccc12)N1CCCC(O)(CO)CC1
InChIInChI=1S/C16H19NO4/c18-11-16(20)6-3-8-17(9-7-16)15(19)13-10-21-14-5-2-1-4-12(13)14/h1-2,4-5,10,18,20H,3,6-9,11H2
InChIKeyBUEQHZNJQZVFPC-UHFFFAOYSA-N
XLogP1.78
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-3-yl-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of 1-benzofuran-3-yl-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone (CID 56900521) is 1-benzofuran-3-yl-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for 1-benzofuran-3-yl-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for 1-benzofuran-3-yl-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone is O=C(c1coc2ccccc12)N1CCCC(O)(CO)CC1.
What is the InChIKey of 1-benzofuran-3-yl-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is BUEQHZNJQZVFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-11-16(20)6-3-8-17(9-7-16)15(19)13-10-21-14-5-2-1-4-12(13)14/h1-2,4-5,10,18,20H,3,6-9,11H2.
What are the key properties of 1-benzofuran-3-yl-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
1-benzofuran-3-yl-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 289.33 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-3-yl-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 56900521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).