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

C18H15BrN2O4 — CID 137097474

IUPAC(1S,2S,6R,7S,8S,10R)-4-[(Z)-(5-bromo-2,4-dihydroxyphenyl)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\c1cc(Br)c(O)cc1O
InChIInChI=1S/C18H15BrN2O4/c19-12-3-7(13(22)5-14(12)23)6-20-21-17(24)15-8-1-2-9(11-4-10(8)11)16(15)18(21)25/h1-3,5-6,8-11,15-16,22-23H,4H2/b20-6-/t8-,9-,10-,11+,15-,16+/m0/s1
InChIKeyZEKGQEHRWPBNLZ-WDYZKIKVSA-N
MW403.23 g/mol
LogP2.25
Rot. Bonds2

About (1S,2S,6R,7S,8S,10R)-4-[(Z)-(5-bromo-2,4-dihydroxyphenyl)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-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 137097474) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is (1S,2S,6R,7S,8S,10R)-4-[(Z)-(5-bromo-2,4-dihydroxyphenyl)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-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID137097474
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name(1S,2S,6R,7S,8S,10R)-4-[(Z)-(5-bromo-2,4-dihydroxyphenyl)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\c1cc(Br)c(O)cc1O
InChIInChI=1S/C18H15BrN2O4/c19-12-3-7(13(22)5-14(12)23)6-20-21-17(24)15-8-1-2-9(11-4-10(8)11)16(15)18(21)25/h1-3,5-6,8-11,15-16,22-23H,4H2/b20-6-/t8-,9-,10-,11+,15-,16+/m0/s1
InChIKeyZEKGQEHRWPBNLZ-WDYZKIKVSA-N
XLogP2.25
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,2S,6R,7S,8S,10R)-4-[(Z)-(5-bromo-2,4-dihydroxyphenyl)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,2S,6S,7R,8S,10S)-4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 136676456
(1R,2S,6S,7R,8S,10R)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 136818045
(1S,2S,6R,7S,8S,10R)-4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137140494
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124713107
(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
(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
(1R,2R,6R,7R,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 136818017
(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,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,6S,7S,8R,10R)-4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137138030

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S,8S,10R)-4-[(Z)-(5-bromo-2,4-dihydroxyphenyl)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-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 137097474) is (1S,2S,6R,7S,8S,10R)-4-[(Z)-(5-bromo-2,4-dihydroxyphenyl)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-bromo-2,4-dihydroxyphenyl)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-bromo-2,4-dihydroxyphenyl)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\c1cc(Br)c(O)cc1O.
What is the InChIKey of (1S,2S,6R,7S,8S,10R)-4-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is ZEKGQEHRWPBNLZ-WDYZKIKVSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c19-12-3-7(13(22)5-14(12)23)6-20-21-17(24)15-8-1-2-9(11-4-10(8)11)16(15)18(21)25/h1-3,5-6,8-11,15-16,22-23H,4H2/b20-6-/t8-,9-,10-,11+,15-,16+/m0/s1.
What are the key properties of (1S,2S,6R,7S,8S,10R)-4-[(Z)-(5-bromo-2,4-dihydroxyphenyl)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-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 403.23 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S,8S,10R)-4-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 137097474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).