2-[3-[3-(1-benzofuran-2-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid

C19H22N2O5 — CID 154867068

IUPAC2-[3-[3-(1-benzofuran-2-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCCC(NC(=O)CCc2cc3ccccc3o2)C1=O
InChIInChI=1S/C19H22N2O5/c22-17(9-8-14-11-13-5-1-2-7-16(13)26-14)20-15-6-3-4-10-21(19(15)25)12-18(23)24/h1-2,5,7,11,15H,3-4,6,8-10,12H2,(H,20,22)(H,23,24)
InChIKeyWEYKKMGTYJUZBD-UHFFFAOYSA-N
MW358.39 g/mol
LogP1.95
Rot. Bonds6

About 2-[3-[3-(1-benzofuran-2-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid

2-[3-[3-(1-benzofuran-2-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid (PubChem CID 154867068) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-[3-[3-(1-benzofuran-2-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(1-benzofuran-2-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid
PubChem CID154867068
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name2-[3-[3-(1-benzofuran-2-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCCC(NC(=O)CCc2cc3ccccc3o2)C1=O
InChIInChI=1S/C19H22N2O5/c22-17(9-8-14-11-13-5-1-2-7-16(13)26-14)20-15-6-3-4-10-21(19(15)25)12-18(23)24/h1-2,5,7,11,15H,3-4,6,8-10,12H2,(H,20,22)(H,23,24)
InChIKeyWEYKKMGTYJUZBD-UHFFFAOYSA-N
XLogP1.95
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1-benzofuran-2-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid?
The IUPAC name of 2-[3-[3-(1-benzofuran-2-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid (CID 154867068) is 2-[3-[3-(1-benzofuran-2-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-(1-benzofuran-2-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid?
The canonical SMILES for 2-[3-[3-(1-benzofuran-2-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid is O=C(O)CN1CCCCC(NC(=O)CCc2cc3ccccc3o2)C1=O.
What is the InChIKey of 2-[3-[3-(1-benzofuran-2-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid?
The InChIKey is WEYKKMGTYJUZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c22-17(9-8-14-11-13-5-1-2-7-16(13)26-14)20-15-6-3-4-10-21(19(15)25)12-18(23)24/h1-2,5,7,11,15H,3-4,6,8-10,12H2,(H,20,22)(H,23,24).
What are the key properties of 2-[3-[3-(1-benzofuran-2-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid?
2-[3-[3-(1-benzofuran-2-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid has a molecular weight of 358.39 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1-benzofuran-2-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid is sourced from PubChem (CID 154867068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).