(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

C23H19ClN2O3 — CID 124763670

IUPAC(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
SMILESCc1ccc(Cl)cc1-c1ccc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)o1
InChIInChI=1S/C23H19ClN2O3/c1-11-2-3-12(24)8-16(11)19-7-4-13(29-19)10-25-26-22(27)20-14-5-6-15(18-9-17(14)18)21(20)23(26)28/h2-8,10,14-15,17-18,20-21H,9H2,1H3/t14-,15-,17-,18-,20-,21+/m0/s1
InChIKeyXNMTUWSDEQIYCH-SEDIBGISSA-N
MW406.87 g/mol
LogP4.30
Rot. Bonds3

About (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

(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 (PubChem CID 124763670) has the molecular formula C23H19ClN2O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124763670
Molecular FormulaC23H19ClN2O3
Molecular Weight406.87 g/mol
Exact Mass406.11
IUPAC Name(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
SMILESCc1ccc(Cl)cc1-c1ccc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)o1
InChIInChI=1S/C23H19ClN2O3/c1-11-2-3-12(24)8-16(11)19-7-4-13(29-19)10-25-26-22(27)20-14-5-6-15(18-9-17(14)18)21(20)23(26)28/h2-8,10,14-15,17-18,20-21H,9H2,1H3/t14-,15-,17-,18-,20-,21+/m0/s1
InChIKeyXNMTUWSDEQIYCH-SEDIBGISSA-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'}

Analyze (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 with MolForge

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Related Compounds

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
(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,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
(1R,2S,6R,7S,8S,10S)-4-[(Z)-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98093153
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
(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
(1R,2R,6R,7R,8S,10R)-4-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99721210
(1R,2S,6R,7R,8S,10S)-4-[(E)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98079259
(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
(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,6R,7S,8R,10R)-4-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124837079
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(Cl)cc1-c1ccc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)o1.
What is the InChIKey of (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?
The InChIKey is XNMTUWSDEQIYCH-SEDIBGISSA-N. The full InChI is InChI=1S/C23H19ClN2O3/c1-11-2-3-12(24)8-16(11)19-7-4-13(29-19)10-25-26-22(27)20-14-5-6-15(18-9-17(14)18)21(20)23(26)28/h2-8,10,14-15,17-18,20-21H,9H2,1H3/t14-,15-,17-,18-,20-,21+/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 124763670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).