(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

C23H19N3O6 — CID 124716418

IUPAC(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
SMILESCOc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)o1
InChIInChI=1S/C23H19N3O6/c1-31-18-6-2-11(26(29)30)8-17(18)19-7-3-12(32-19)10-24-25-22(27)20-13-4-5-14(16-9-15(13)16)21(20)23(25)28/h2-8,10,13-16,20-21H,9H2,1H3/b24-10-/t13-,14-,15-,16+,20-,21+/m0/s1
InChIKeySBRDHGUGPWVQIN-OTLMXRTMSA-N
MW433.42 g/mol
LogP3.25
Rot. Bonds5

About (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

(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 (PubChem CID 124716418) has the molecular formula C23H19N3O6 and a molecular weight of 433.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124716418
Molecular FormulaC23H19N3O6
Molecular Weight433.42 g/mol
Exact Mass433.13
IUPAC Name(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
SMILESCOc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)o1
InChIInChI=1S/C23H19N3O6/c1-31-18-6-2-11(26(29)30)8-17(18)19-7-3-12(32-19)10-24-25-22(27)20-13-4-5-14(16-9-15(13)16)21(20)23(25)28/h2-8,10,13-16,20-21H,9H2,1H3/b24-10-/t13-,14-,15-,16+,20-,21+/m0/s1
InChIKeySBRDHGUGPWVQIN-OTLMXRTMSA-N
XLogP3.25
TPSA115.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.25
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 (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 with MolForge

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Related Compounds

(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
(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
(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
(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-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3293700
(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,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
(1R,2S,6R,7R,8R,10S)-4-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99721541
(1S,2S,6R,7S,8R,10R)-4-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124716091
(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
(1S,2R,6S,7S,8R,10R)-4-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763566
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N\N2C(=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,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?
The InChIKey is SBRDHGUGPWVQIN-OTLMXRTMSA-N. The full InChI is InChI=1S/C23H19N3O6/c1-31-18-6-2-11(26(29)30)8-17(18)19-7-3-12(32-19)10-24-25-22(27)20-13-4-5-14(16-9-15(13)16)21(20)23(25)28/h2-8,10,13-16,20-21H,9H2,1H3/b24-10-/t13-,14-,15-,16+,20-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 433.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124716418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).