methyl 2-(11-acetylbenzo[c][1,5]benzoxazepin-6-ylidene)acetate

C18H15NO4 — CID 152744484

IUPACmethyl 2-(11-acetylbenzo[c][1,5]benzoxazepin-6-ylidene)acetate
SMILESCOC(=O)C=C1Oc2ccccc2N(C(C)=O)c2ccccc21
InChIInChI=1S/C18H15NO4/c1-12(20)19-14-8-4-3-7-13(14)17(11-18(21)22-2)23-16-10-6-5-9-15(16)19/h3-11H,1-2H3
InChIKeyVDPZRDUBGJDMSK-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.28
Rot. Bonds1

About methyl 2-(11-acetylbenzo[c][1,5]benzoxazepin-6-ylidene)acetate

methyl 2-(11-acetylbenzo[c][1,5]benzoxazepin-6-ylidene)acetate (PubChem CID 152744484) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is methyl 2-(11-acetylbenzo[c][1,5]benzoxazepin-6-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(11-acetylbenzo[c][1,5]benzoxazepin-6-ylidene)acetate
PubChem CID152744484
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Namemethyl 2-(11-acetylbenzo[c][1,5]benzoxazepin-6-ylidene)acetate
SMILESCOC(=O)C=C1Oc2ccccc2N(C(C)=O)c2ccccc21
InChIInChI=1S/C18H15NO4/c1-12(20)19-14-8-4-3-7-13(14)17(11-18(21)22-2)23-16-10-6-5-9-15(16)19/h3-11H,1-2H3
InChIKeyVDPZRDUBGJDMSK-UHFFFAOYSA-N
XLogP3.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-(11-acetylbenzo[c][1,5]benzoxazepin-6-ylidene)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-ethoxyphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 724209
N-(2-Methoxyphenyl)Cinnamamide
CID 732134
1,2-Dihydro-N-methyl-4-(4-phenoxybutoxy)quinolin-2-one
CID 42631142
N-[2-(Benzyloxy)phenyl]acetamide
CID 4683060
4-(2-Methoxyanilino)-6-phenylpyran-2-one
CID 54583087
8-(gamma,gamma-dimethylallyloxy)-4-methoxy-N-methyl-2-quinolone
CID 14167653
1-(5,6-Dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-ethylphenoxy)ethanone
CID 1291964
10-Ethyl-10H,11H-dibenz(b,f)(1,4)oxazepine
CID 453920
4-(4-Fluorophenyl)-3-(2-methoxyphenyl)-1,3-oxazol-2-one
CID 2810906
N-(2-methoxyphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 724182
Wdzbpzqgnznxod-uhfffaoysa-
CID 21586647
Dibenz(b,e)(1,4)oxazepine-11-ethanamine, 5,11-dihydro-5-acetyl-N,N-dimethyl-, monohydrochloride, (+-)-
CID 3070579

Frequently Asked Questions

What is the IUPAC name of methyl 2-(11-acetylbenzo[c][1,5]benzoxazepin-6-ylidene)acetate?
The IUPAC name of methyl 2-(11-acetylbenzo[c][1,5]benzoxazepin-6-ylidene)acetate (CID 152744484) is methyl 2-(11-acetylbenzo[c][1,5]benzoxazepin-6-ylidene)acetate.
What is the SMILES notation for methyl 2-(11-acetylbenzo[c][1,5]benzoxazepin-6-ylidene)acetate?
The canonical SMILES for methyl 2-(11-acetylbenzo[c][1,5]benzoxazepin-6-ylidene)acetate is COC(=O)C=C1Oc2ccccc2N(C(C)=O)c2ccccc21.
What is the InChIKey of methyl 2-(11-acetylbenzo[c][1,5]benzoxazepin-6-ylidene)acetate?
The InChIKey is VDPZRDUBGJDMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-12(20)19-14-8-4-3-7-13(14)17(11-18(21)22-2)23-16-10-6-5-9-15(16)19/h3-11H,1-2H3.
What are the key properties of methyl 2-(11-acetylbenzo[c][1,5]benzoxazepin-6-ylidene)acetate?
methyl 2-(11-acetylbenzo[c][1,5]benzoxazepin-6-ylidene)acetate has a molecular weight of 309.32 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(11-acetylbenzo[c][1,5]benzoxazepin-6-ylidene)acetate is sourced from PubChem (CID 152744484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).