[2-(6H-cyclohepta[b]furan-3-yl)-1-[3-(5-oxo-1,4-oxazepan-4-yl)propanoylamino]ethyl]boronic acid

C19H25BN2O6 — CID 145054023

IUPAC[2-(6H-cyclohepta[b]furan-3-yl)-1-[3-(5-oxo-1,4-oxazepan-4-yl)propanoylamino]ethyl]boronic acid
SMILESO=C(CCN1CCOCCC1=O)NC(Cc1coc2c1C=CCC=C2)B(O)O
InChIInChI=1S/C19H25BN2O6/c23-18(6-8-22-9-11-27-10-7-19(22)24)21-17(20(25)26)12-14-13-28-16-5-3-1-2-4-15(14)16/h2-5,13,17,25-26H,1,6-12H2,(H,21,23)
InChIKeyBMQIIKSFIKVEGW-UHFFFAOYSA-N
MW388.23 g/mol
LogP0.39
Rot. Bonds7

About [2-(6H-cyclohepta[b]furan-3-yl)-1-[3-(5-oxo-1,4-oxazepan-4-yl)propanoylamino]ethyl]boronic acid

[2-(6H-cyclohepta[b]furan-3-yl)-1-[3-(5-oxo-1,4-oxazepan-4-yl)propanoylamino]ethyl]boronic acid (PubChem CID 145054023) has the molecular formula C19H25BN2O6 and a molecular weight of 388.23 g/mol. Its IUPAC name is [2-(6H-cyclohepta[b]furan-3-yl)-1-[3-(5-oxo-1,4-oxazepan-4-yl)propanoylamino]ethyl]boronic acid.

Molecular Properties

Compound Name[2-(6H-cyclohepta[b]furan-3-yl)-1-[3-(5-oxo-1,4-oxazepan-4-yl)propanoylamino]ethyl]boronic acid
PubChem CID145054023
Molecular FormulaC19H25BN2O6
Molecular Weight388.23 g/mol
Exact Mass388.18
IUPAC Name[2-(6H-cyclohepta[b]furan-3-yl)-1-[3-(5-oxo-1,4-oxazepan-4-yl)propanoylamino]ethyl]boronic acid
SMILESO=C(CCN1CCOCCC1=O)NC(Cc1coc2c1C=CCC=C2)B(O)O
InChIInChI=1S/C19H25BN2O6/c23-18(6-8-22-9-11-27-10-7-19(22)24)21-17(20(25)26)12-14-13-28-16-5-3-1-2-4-15(14)16/h2-5,13,17,25-26H,1,6-12H2,(H,21,23)
InChIKeyBMQIIKSFIKVEGW-UHFFFAOYSA-N
XLogP0.39
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(6H-cyclohepta[b]furan-3-yl)-1-[3-(5-oxo-1,4-oxazepan-4-yl)propanoylamino]ethyl]boronic acid?
The IUPAC name of [2-(6H-cyclohepta[b]furan-3-yl)-1-[3-(5-oxo-1,4-oxazepan-4-yl)propanoylamino]ethyl]boronic acid (CID 145054023) is [2-(6H-cyclohepta[b]furan-3-yl)-1-[3-(5-oxo-1,4-oxazepan-4-yl)propanoylamino]ethyl]boronic acid.
What is the SMILES notation for [2-(6H-cyclohepta[b]furan-3-yl)-1-[3-(5-oxo-1,4-oxazepan-4-yl)propanoylamino]ethyl]boronic acid?
The canonical SMILES for [2-(6H-cyclohepta[b]furan-3-yl)-1-[3-(5-oxo-1,4-oxazepan-4-yl)propanoylamino]ethyl]boronic acid is O=C(CCN1CCOCCC1=O)NC(Cc1coc2c1C=CCC=C2)B(O)O.
What is the InChIKey of [2-(6H-cyclohepta[b]furan-3-yl)-1-[3-(5-oxo-1,4-oxazepan-4-yl)propanoylamino]ethyl]boronic acid?
The InChIKey is BMQIIKSFIKVEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN2O6/c23-18(6-8-22-9-11-27-10-7-19(22)24)21-17(20(25)26)12-14-13-28-16-5-3-1-2-4-15(14)16/h2-5,13,17,25-26H,1,6-12H2,(H,21,23).
What are the key properties of [2-(6H-cyclohepta[b]furan-3-yl)-1-[3-(5-oxo-1,4-oxazepan-4-yl)propanoylamino]ethyl]boronic acid?
[2-(6H-cyclohepta[b]furan-3-yl)-1-[3-(5-oxo-1,4-oxazepan-4-yl)propanoylamino]ethyl]boronic acid has a molecular weight of 388.23 g/mol, XLogP of 0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6H-cyclohepta[b]furan-3-yl)-1-[3-(5-oxo-1,4-oxazepan-4-yl)propanoylamino]ethyl]boronic acid is sourced from PubChem (CID 145054023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).