[acetyl-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]amino] acetate

C19H17NO5 — CID 10806985

IUPAC[acetyl-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]amino] acetate
SMILESCC(=O)ON(Cc1ccc2c(c1)C(=O)c1ccccc1CO2)C(C)=O
InChIInChI=1S/C19H17NO5/c1-12(21)20(25-13(2)22)10-14-7-8-18-17(9-14)19(23)16-6-4-3-5-15(16)11-24-18/h3-9H,10-11H2,1-2H3
InChIKeyWXWPBBGZSPYUAP-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.64
Rot. Bonds2

About [acetyl-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]amino] acetate

[acetyl-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]amino] acetate (PubChem CID 10806985) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is [acetyl-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]amino] acetate.

Molecular Properties

Compound Name[acetyl-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]amino] acetate
PubChem CID10806985
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name[acetyl-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]amino] acetate
SMILESCC(=O)ON(Cc1ccc2c(c1)C(=O)c1ccccc1CO2)C(C)=O
InChIInChI=1S/C19H17NO5/c1-12(21)20(25-13(2)22)10-14-7-8-18-17(9-14)19(23)16-6-4-3-5-15(16)11-24-18/h3-9H,10-11H2,1-2H3
InChIKeyWXWPBBGZSPYUAP-UHFFFAOYSA-N
XLogP2.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-N-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]acetamide
CID 10637730
2-ethyl-6H-benzo[c][1]benzoxepin-11-one
CID 13052208
potassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 23665785
(2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 131714551
[acetyl(benzyl)amino] acetate
CID 131850460
[(2S)-2-cyano-2-fluoropropyl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 164671500
2-(2H-tetrazol-5-ylmethyl)-6H-benzo[c][1]benzoxepin-11-one
CID 90675019
2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
CID 159686025
[(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 165413354
2-(8-fluoro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
CID 21269161
4-(6H-benzo[c]chromen-9-yl)butanoic acid
CID 139771669
ethane;methyl 2-[(11Z)-11-(3-hydroxypropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetate
CID 144714408

Frequently Asked Questions

What is the IUPAC name of [acetyl-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]amino] acetate?
The IUPAC name of [acetyl-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]amino] acetate (CID 10806985) is [acetyl-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]amino] acetate.
What is the SMILES notation for [acetyl-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]amino] acetate?
The canonical SMILES for [acetyl-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]amino] acetate is CC(=O)ON(Cc1ccc2c(c1)C(=O)c1ccccc1CO2)C(C)=O.
What is the InChIKey of [acetyl-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]amino] acetate?
The InChIKey is WXWPBBGZSPYUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-12(21)20(25-13(2)22)10-14-7-8-18-17(9-14)19(23)16-6-4-3-5-15(16)11-24-18/h3-9H,10-11H2,1-2H3.
What are the key properties of [acetyl-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]amino] acetate?
[acetyl-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]amino] acetate has a molecular weight of 339.35 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyl-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]amino] acetate is sourced from PubChem (CID 10806985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).