(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

C22H16ClN3O5 — CID 124751785

IUPAC(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
SMILESO=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C(=O)N1N=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1
InChIInChI=1S/C22H16ClN3O5/c23-17-5-1-10(26(29)30)7-16(17)18-6-2-11(31-18)9-24-25-21(27)19-12-3-4-13(15-8-14(12)15)20(19)22(25)28/h1-7,9,12-15,19-20H,8H2/t12-,13-,14-,15+,19-,20+/m0/s1
InChIKeyHRXVNXHYKQYBQN-IOKXVFATSA-N
MW437.84 g/mol
LogP3.90
Rot. Bonds4

About (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

(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 (PubChem CID 124751785) has the molecular formula C22H16ClN3O5 and a molecular weight of 437.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124751785
Molecular FormulaC22H16ClN3O5
Molecular Weight437.84 g/mol
Exact Mass437.08
IUPAC Name(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
SMILESO=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C(=O)N1N=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1
InChIInChI=1S/C22H16ClN3O5/c23-17-5-1-10(26(29)30)7-16(17)18-6-2-11(31-18)9-24-25-21(27)19-12-3-4-13(15-8-14(12)15)20(19)22(25)28/h1-7,9,12-15,19-20H,8H2/t12-,13-,14-,15+,19-,20+/m0/s1
InChIKeyHRXVNXHYKQYBQN-IOKXVFATSA-N
XLogP3.90
TPSA106.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.84
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,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 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,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
(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,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
(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
(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
(15R,19R)-17-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126093893
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C(=O)N1N=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1.
What is the InChIKey of (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?
The InChIKey is HRXVNXHYKQYBQN-IOKXVFATSA-N. The full InChI is InChI=1S/C22H16ClN3O5/c23-17-5-1-10(26(29)30)7-16(17)18-6-2-11(31-18)9-24-25-21(27)19-12-3-4-13(15-8-14(12)15)20(19)22(25)28/h1-7,9,12-15,19-20H,8H2/t12-,13-,14-,15+,19-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 437.84 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124751785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).