(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

C23H19ClN2O4 — CID 98093153

IUPAC(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
SMILESCOc1ccc(Cl)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/C23H19ClN2O4/c1-29-18-6-2-11(24)8-17(18)19-7-3-12(30-19)10-25-26-22(27)20-13-4-5-14(16-9-15(13)16)21(20)23(26)28/h2-8,10,13-16,20-21H,9H2,1H3/b25-10-/t13-,14+,15-,16-,20+,21-/m1/s1
InChIKeyFCKNAXNOFQGRPP-LOYXHSMSSA-N
MW422.87 g/mol
LogP4.00
Rot. Bonds4

About (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

(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 (PubChem CID 98093153) has the molecular formula C23H19ClN2O4 and a molecular weight of 422.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98093153
Molecular FormulaC23H19ClN2O4
Molecular Weight422.87 g/mol
Exact Mass422.10
IUPAC Name(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
SMILESCOc1ccc(Cl)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/C23H19ClN2O4/c1-29-18-6-2-11(24)8-17(18)19-7-3-12(30-19)10-25-26-22(27)20-13-4-5-14(16-9-15(13)16)21(20)23(26)28/h2-8,10,13-16,20-21H,9H2,1H3/b25-10-/t13-,14+,15-,16-,20+,21-/m1/s1
InChIKeyFCKNAXNOFQGRPP-LOYXHSMSSA-N
XLogP4.00
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.00
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 (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 with MolForge

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Related Compounds

(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
(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
(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,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,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,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,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
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(Cl)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 (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?
The InChIKey is FCKNAXNOFQGRPP-LOYXHSMSSA-N. The full InChI is InChI=1S/C23H19ClN2O4/c1-29-18-6-2-11(24)8-17(18)19-7-3-12(30-19)10-25-26-22(27)20-13-4-5-14(16-9-15(13)16)21(20)23(26)28/h2-8,10,13-16,20-21H,9H2,1H3/b25-10-/t13-,14+,15-,16-,20+,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.87 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98093153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).