(1R,2S,6R,7R)-4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C22H19N3O6 — CID 22525501

IUPAC(1R,2S,6R,7R)-4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1ccc(-c2ccc(/C=N\N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4CC3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H19N3O6/c1-30-14-6-8-16(17(10-14)25(28)29)18-9-7-15(31-18)11-23-24-21(26)19-12-2-3-13(5-4-12)20(19)22(24)27/h2-3,6-13,19-20H,4-5H2,1H3/b23-11-/t12-,13-,19-,20+/m0/s1
InChIKeyFMFULUPKEATSJR-MTHZJUFLSA-N
MW421.41 g/mol
LogP3.39
Rot. Bonds5

About (1R,2S,6R,7R)-4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2S,6R,7R)-4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 22525501) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID22525501
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name(1R,2S,6R,7R)-4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1ccc(-c2ccc(/C=N\N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4CC3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H19N3O6/c1-30-14-6-8-16(17(10-14)25(28)29)18-9-7-15(31-18)11-23-24-21(26)19-12-2-3-13(5-4-12)20(19)22(24)27/h2-3,6-13,19-20H,4-5H2,1H3/b23-11-/t12-,13-,19-,20+/m0/s1
InChIKeyFMFULUPKEATSJR-MTHZJUFLSA-N
XLogP3.39
TPSA115.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.39
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'}

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Related Compounds

(1R,2R,6S,7R)-4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98645337
(1R,2R,6S,7R)-4-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126150625
4-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 5342444
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
(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
N-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-N-methylmethanamine
CID 3674969
(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
4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2860916
(1R,2R,6R,7R)-4-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124763468
(1R,2S,6S,7R)-4-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98119278

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7R)-4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 22525501) is (1R,2S,6R,7R)-4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R)-4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R)-4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is COc1ccc(-c2ccc(/C=N\N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4CC3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of (1R,2S,6R,7R)-4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is FMFULUPKEATSJR-MTHZJUFLSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-30-14-6-8-16(17(10-14)25(28)29)18-9-7-15(31-18)11-23-24-21(26)19-12-2-3-13(5-4-12)20(19)22(24)27/h2-3,6-13,19-20H,4-5H2,1H3/b23-11-/t12-,13-,19-,20+/m0/s1.
What are the key properties of (1R,2S,6R,7R)-4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2S,6R,7R)-4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 421.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 22525501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).