(1S,2R,6S,7S,8R,10R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C19H15N3O6 — CID 124717200

IUPAC(1S,2R,6S,7S,8R,10R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-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)N1/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C19H15N3O6/c23-18-16-9-1-2-10(12-4-11(9)12)17(16)19(24)21(18)20-6-8-3-14-15(28-7-27-14)5-13(8)22(25)26/h1-3,5-6,9-12,16-17H,4,7H2/b20-6-/t9-,10-,11-,12-,16-,17+/m0/s1
InChIKeyWDEXVQFYXZSFBS-IUCIAQQVSA-N
MW381.34 g/mol
LogP1.71
Rot. Bonds3

About (1S,2R,6S,7S,8R,10R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1S,2R,6S,7S,8R,10R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 124717200) has the molecular formula C19H15N3O6 and a molecular weight of 381.34 g/mol. Its IUPAC name is (1S,2R,6S,7S,8R,10R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-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-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID124717200
Molecular FormulaC19H15N3O6
Molecular Weight381.34 g/mol
Exact Mass381.10
IUPAC Name(1S,2R,6S,7S,8R,10R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-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)N1/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C19H15N3O6/c23-18-16-9-1-2-10(12-4-11(9)12)17(16)19(24)21(18)20-6-8-3-14-15(28-7-27-14)5-13(8)22(25)26/h1-3,5-6,9-12,16-17H,4,7H2/b20-6-/t9-,10-,11-,12-,16-,17+/m0/s1
InChIKeyWDEXVQFYXZSFBS-IUCIAQQVSA-N
XLogP1.71
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 51.71
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,2R,6S,7S,8R,10R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-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

(1R,2R,6S,7R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 124763452
(1S,2R,6R,7S,8S,10R)-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137037123
(1S,2R,6R,7S,8R,10R)-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137037122
(1S,2R,6R,7S,8R,10R)-4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124716020
2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione
CID 759274
(1S,2R,6R,7S,8R,10R)-4-[(Z)-(3,5-dinitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 126044737
(1R,2S,6R,7R,8R,10S)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 136818015
(1S,2R,6R,7S,8S,10R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137097461
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137097464
(1S,2R,6R,7S,8R,10R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137097462
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124722507
(1S,2R,6R,7S,8R,10R)-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137150958

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S,8R,10R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-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-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 124717200) is (1S,2R,6S,7S,8R,10R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-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-[(Z)-(6-nitro-1,3-benzodioxol-5-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-[(Z)-(6-nitro-1,3-benzodioxol-5-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)N1/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (1S,2R,6S,7S,8R,10R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is WDEXVQFYXZSFBS-IUCIAQQVSA-N. The full InChI is InChI=1S/C19H15N3O6/c23-18-16-9-1-2-10(12-4-11(9)12)17(16)19(24)21(18)20-6-8-3-14-15(28-7-27-14)5-13(8)22(25)26/h1-3,5-6,9-12,16-17H,4,7H2/b20-6-/t9-,10-,11-,12-,16-,17+/m0/s1.
What are the key properties of (1S,2R,6S,7S,8R,10R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 381.34 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S,8R,10R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 124717200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).