ethyl 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetate

C18H17NO3 — CID 23333604

IUPACethyl 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetate
SMILESCCOC(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CN2
InChIInChI=1S/C18H17NO3/c1-2-22-17(20)10-12-7-8-16-15(9-12)18(21)14-6-4-3-5-13(14)11-19-16/h3-9,19H,2,10-11H2,1H3
InChIKeyLJPWROLANCXOHS-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.95
Rot. Bonds3

About ethyl 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetate

ethyl 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetate (PubChem CID 23333604) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetate
PubChem CID23333604
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Nameethyl 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetate
SMILESCCOC(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CN2
InChIInChI=1S/C18H17NO3/c1-2-22-17(20)10-12-7-8-16-15(9-12)18(21)14-6-4-3-5-13(14)11-19-16/h3-9,19H,2,10-11H2,1H3
InChIKeyLJPWROLANCXOHS-UHFFFAOYSA-N
XLogP2.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetic acid
CID 3052483
(2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 131714551
ethyl 2-(5,6-dihydrobenzo[b][1]benzoxepin-3-yl)acetate
CID 13134780
ethyl 2-phenylacetate
CID 7590
nonyl 2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)acetate
CID 21489292
ethyl 2-[3-(2-hydroxyphenyl)phenyl]acetate
CID 23218458
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-[4-[(9,10-dioxoanthracen-2-yl)sulfonylamino]phenyl]acetate
CID 5011589
ethyl 2-(2-bromo-1-oxo-2,3-dihydroinden-5-yl)acetate
CID 18790671
ethyl 3-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate
CID 23003903
ethyl 2-(2,2-dibromo-1-oxo-3H-inden-5-yl)acetate
CID 18790706
[(2S)-2-cyano-2-fluoropropyl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 164671500

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetate?
The IUPAC name of ethyl 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetate (CID 23333604) is ethyl 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetate?
The canonical SMILES for ethyl 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetate is CCOC(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CN2.
What is the InChIKey of ethyl 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetate?
The InChIKey is LJPWROLANCXOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-2-22-17(20)10-12-7-8-16-15(9-12)18(21)14-6-4-3-5-13(14)11-19-16/h3-9,19H,2,10-11H2,1H3.
What are the key properties of ethyl 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetate?
ethyl 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetate has a molecular weight of 295.34 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetate is sourced from PubChem (CID 23333604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).