4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C23H19ClN2O3 — CID 71950812

IUPAC4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1ccc(-c2ccc(C=NN3C(=O)C4C5C=CC(C6CC56)C4C3=O)o2)cc1Cl
InChIInChI=1S/C23H19ClN2O3/c1-11-2-3-12(8-18(11)24)19-7-4-13(29-19)10-25-26-22(27)20-14-5-6-15(17-9-16(14)17)21(20)23(26)28/h2-8,10,14-17,20-21H,9H2,1H3
InChIKeyVKBXHIYTVCVTQV-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.30
Rot. Bonds3

About 4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 71950812) has the molecular formula C23H19ClN2O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is 4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID71950812
Molecular FormulaC23H19ClN2O3
Molecular Weight406.87 g/mol
Exact Mass406.11
IUPAC Name4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1ccc(-c2ccc(C=NN3C(=O)C4C5C=CC(C6CC56)C4C3=O)o2)cc1Cl
InChIInChI=1S/C23H19ClN2O3/c1-11-2-3-12(8-18(11)24)19-7-4-13(29-19)10-25-26-22(27)20-14-5-6-15(17-9-16(14)17)21(20)23(26)28/h2-8,10,14-17,20-21H,9H2,1H3
InChIKeyVKBXHIYTVCVTQV-UHFFFAOYSA-N
XLogP4.30
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(1R,2S,6S,7R,8S,10S)-4-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98104926
(1R,2S,6R,7R,8S,10S)-4-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072553
(1S,2R,6S,7S,8R,10R)-4-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763670
4-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2899483
ethyl 2-chloro-5-[5-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)iminomethyl]furan-2-yl]benzoate
CID 2927930
(1S,2R,6S,7S,8R,10R)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124756373
(1S,2S,6R,7R,8S,10R)-4-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 11864010
(1R,2S,6S,7R,8S,10S)-4-[(Z)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98093067
(1R,2S,6R,7R,8S,10S)-4-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98079173
(1S,2R,6R,7S,8S,10R)-4-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124714337
(1R,2S,6R,7R,8S,10R)-4-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99721108
(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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of 4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 71950812) is 4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for 4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for 4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is Cc1ccc(-c2ccc(C=NN3C(=O)C4C5C=CC(C6CC56)C4C3=O)o2)cc1Cl.
What is the InChIKey of 4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is VKBXHIYTVCVTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3/c1-11-2-3-12(8-18(11)24)19-7-4-13(29-19)10-25-26-22(27)20-14-5-6-15(17-9-16(14)17)21(20)23(26)28/h2-8,10,14-17,20-21H,9H2,1H3.
What are the key properties of 4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 406.87 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 71950812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).