(1R,2S,6S,7R)-4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C17H15BrN2O3 — CID 136910538

IUPAC(1R,2S,6S,7R)-4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1ccc(O)c(Br)c1)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C17H15BrN2O3/c18-12-7-9(1-6-13(12)21)8-19-20-16(22)14-10-2-3-11(5-4-10)15(14)17(20)23/h1-3,6-8,10-11,14-15,21H,4-5H2/b19-8-/t10-,11-,14-,15-/m0/s1
InChIKeyZSHOUTZNZJEENY-FSDFLIFASA-N
MW375.22 g/mol
LogP2.69
Rot. Bonds2

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

(1R,2S,6S,7R)-4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 136910538) has the molecular formula C17H15BrN2O3 and a molecular weight of 375.22 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID136910538
Molecular FormulaC17H15BrN2O3
Molecular Weight375.22 g/mol
Exact Mass374.03
IUPAC Name(1R,2S,6S,7R)-4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1ccc(O)c(Br)c1)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C17H15BrN2O3/c18-12-7-9(1-6-13(12)21)8-19-20-16(22)14-10-2-3-11(5-4-10)15(14)17(20)23/h1-3,6-8,10-11,14-15,21H,4-5H2/b19-8-/t10-,11-,14-,15-/m0/s1
InChIKeyZSHOUTZNZJEENY-FSDFLIFASA-N
XLogP2.69
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

(1S,2R,6S,7R)-4-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136672605
(1S,2R,6S,7R)-4-[(Z)-(3-bromo-4-methylphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11905647
(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,6R,7R)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136829042
(1R,2R,6R,7R)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136820333
(1S,2R,6R,7S)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136854313
(1R,2S,6S,7R)-4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136829045
(1S,2R,6S,7S)-4-[(Z)-(4-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100814775
4-(benzylideneamino)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3100456
(1R,2S,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 23307017
4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5336193
(1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126153538

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 136910538) is (1R,2S,6S,7R)-4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1ccc(O)c(Br)c1)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of (1R,2S,6S,7R)-4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is ZSHOUTZNZJEENY-FSDFLIFASA-N. The full InChI is InChI=1S/C17H15BrN2O3/c18-12-7-9(1-6-13(12)21)8-19-20-16(22)14-10-2-3-11(5-4-10)15(14)17(20)23/h1-3,6-8,10-11,14-15,21H,4-5H2/b19-8-/t10-,11-,14-,15-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 375.22 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 136910538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).