4-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H17N3O6 — CID 3293700

IUPAC4-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)o1
InChIInChI=1S/C21H17N3O6/c1-29-17-9-13(24(27)28)4-6-15(17)16-7-5-14(30-16)10-22-23-20(25)18-11-2-3-12(8-11)19(18)21(23)26/h2-7,9-12,18-19H,8H2,1H3
InChIKeyLQABIGUYVQVORN-UHFFFAOYSA-N
MW407.38 g/mol
LogP3.00
Rot. Bonds5

About 4-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3293700) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is 4-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3293700
Molecular FormulaC21H17N3O6
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Name4-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)o1
InChIInChI=1S/C21H17N3O6/c1-29-17-9-13(24(27)28)4-6-15(17)16-7-5-14(30-16)10-22-23-20(25)18-11-2-3-12(8-11)19(18)21(23)26/h2-7,9-12,18-19H,8H2,1H3
InChIKeyLQABIGUYVQVORN-UHFFFAOYSA-N
XLogP3.00
TPSA115.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]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,2S,6S,7R)-4-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98119278
(1R,2R,6R,7R)-4-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124763468
4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2860916
(1S,2S,6R,7S,8S,10R)-4-[(Z)-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124716418
4-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 5342444
(1R,2S,6R,7R)-4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 22525501
(1S,2R,6R,7S,8S,10R)-4-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124832094
4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4211953
(1S,2R,6S,7S,8R,10S)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124751785
(1S,2R,6S,7S,8R,10R)-4-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124837112
4-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 46738509
(1R,2R,6S,7R)-4-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126150625

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3293700) is 4-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1cc([N+](=O)[O-])ccc1-c1ccc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)o1.
What is the InChIKey of 4-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LQABIGUYVQVORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6/c1-29-17-9-13(24(27)28)4-6-15(17)16-7-5-14(30-16)10-22-23-20(25)18-11-2-3-12(8-11)19(18)21(23)26/h2-7,9-12,18-19H,8H2,1H3.
What are the key properties of 4-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 407.38 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3293700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).