3-[(2-oxoazepan-1-yl)methyl]-1-benzofuran-2-carboxylic acid

C16H17NO4 — CID 28943253

IUPAC3-[(2-oxoazepan-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CN1CCCCCC1=O
InChIInChI=1S/C16H17NO4/c18-14-8-2-1-5-9-17(14)10-12-11-6-3-4-7-13(11)21-15(12)16(19)20/h3-4,6-7H,1-2,5,8-10H2,(H,19,20)
InChIKeyDZGABXZRGGPVME-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.03
Rot. Bonds3

About 3-[(2-oxoazepan-1-yl)methyl]-1-benzofuran-2-carboxylic acid

3-[(2-oxoazepan-1-yl)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 28943253) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[(2-oxoazepan-1-yl)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-oxoazepan-1-yl)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID28943253
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name3-[(2-oxoazepan-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CN1CCCCCC1=O
InChIInChI=1S/C16H17NO4/c18-14-8-2-1-5-9-17(14)10-12-11-6-3-4-7-13(11)21-15(12)16(19)20/h3-4,6-7H,1-2,5,8-10H2,(H,19,20)
InChIKeyDZGABXZRGGPVME-UHFFFAOYSA-N
XLogP3.03
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 104679851
1-[(8-hydroxy-6-oxo-[1]benzofuro[3,2-c]chromen-7-yl)methyl]azepan-2-one
CID 155564660
1-[(8-hydroxy-6-oxo-[1]benzofuro[3,2-c]chromen-7-yl)methyl]piperidin-2-one
CID 155568635
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 43581649
3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943269
3-[(2-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943249
3-[(4-methyl-6-oxopyridazin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 106548427
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
1-[(4-phenylphenyl)methyl]azepan-2-one
CID 141141675
1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
CID 78892865
3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 103535116
3-[(2-oxo-1,3-thiazolidin-3-yl)methyl]-1-benzofuran-2-carbohydrazide
CID 63578144

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxoazepan-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(2-oxoazepan-1-yl)methyl]-1-benzofuran-2-carboxylic acid (CID 28943253) is 3-[(2-oxoazepan-1-yl)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(2-oxoazepan-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(2-oxoazepan-1-yl)methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1CN1CCCCCC1=O.
What is the InChIKey of 3-[(2-oxoazepan-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is DZGABXZRGGPVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c18-14-8-2-1-5-9-17(14)10-12-11-6-3-4-7-13(11)21-15(12)16(19)20/h3-4,6-7H,1-2,5,8-10H2,(H,19,20).
What are the key properties of 3-[(2-oxoazepan-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
3-[(2-oxoazepan-1-yl)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxoazepan-1-yl)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 28943253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).