4-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H21BrN2O4 — CID 4562838

IUPAC4-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCOc1cc(Br)c(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc1OCC
InChIInChI=1S/C21H21BrN2O4/c1-3-7-28-17-10-15(22)14(9-16(17)27-4-2)11-23-24-20(25)18-12-5-6-13(8-12)19(18)21(24)26/h3,5-6,9-13,18-19H,1,4,7-8H2,2H3
InChIKeyCAFWWLVWJCULOQ-UHFFFAOYSA-N
MW445.31 g/mol
LogP3.55
Rot. Bonds7

About 4-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 4562838) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is 4-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID4562838
Molecular FormulaC21H21BrN2O4
Molecular Weight445.31 g/mol
Exact Mass444.07
IUPAC Name4-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCOc1cc(Br)c(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc1OCC
InChIInChI=1S/C21H21BrN2O4/c1-3-7-28-17-10-15(22)14(9-16(17)27-4-2)11-23-24-20(25)18-12-5-6-13(8-12)19(18)21(24)26/h3,5-6,9-13,18-19H,1,4,7-8H2,2H3
InChIKeyCAFWWLVWJCULOQ-UHFFFAOYSA-N
XLogP3.55
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione 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

(1R,2R,6S,7R)-4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413257
(1R,2R,6S,7R)-4-[[2-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409957
(1R,2R,6S,7R)-4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126411852
ethyl 2-[5-bromo-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate
CID 4997629
(1R,2R,6S,7R)-4-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22524870
4-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4681051
(2S)-2-[5-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126409667
(1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 137048651
(1R,2R,6S,7R)-4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413787
(1R,2R,6S,7R)-4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413155
ethyl (2S)-2-[2,3-dibromo-4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]propanoate
CID 126408154
(1R,2R,6S,7R)-4-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124540084

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 4562838) is 4-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=CCOc1cc(Br)c(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc1OCC.
What is the InChIKey of 4-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is CAFWWLVWJCULOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c1-3-7-28-17-10-15(22)14(9-16(17)27-4-2)11-23-24-20(25)18-12-5-6-13(8-12)19(18)21(24)26/h3,5-6,9-13,18-19H,1,4,7-8H2,2H3.
What are the key properties of 4-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 445.31 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 4562838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).