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

C19H19BrN2O4 — CID 136723060

IUPAC(1S,2R,6S,7S)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCCOc1cc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3CC2)cc(Br)c1O
InChIInChI=1S/C19H19BrN2O4/c1-2-26-14-8-10(7-13(20)17(14)23)9-21-22-18(24)15-11-3-4-12(6-5-11)16(15)19(22)25/h3-4,7-9,11-12,15-16,23H,2,5-6H2,1H3/b21-9-/t11-,12-,15-,16+/m1/s1
InChIKeyUXMGCSHRUMMJGB-GPKHLSGWSA-N
MW419.28 g/mol
LogP3.08
Rot. Bonds4

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

(1S,2R,6S,7S)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 136723060) has the molecular formula C19H19BrN2O4 and a molecular weight of 419.28 g/mol. Its IUPAC name is (1S,2R,6S,7S)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID136723060
Molecular FormulaC19H19BrN2O4
Molecular Weight419.28 g/mol
Exact Mass418.05
IUPAC Name(1S,2R,6S,7S)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCCOc1cc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3CC2)cc(Br)c1O
InChIInChI=1S/C19H19BrN2O4/c1-2-26-14-8-10(7-13(20)17(14)23)9-21-22-18(24)15-11-3-4-12(6-5-11)16(15)19(22)25/h3-4,7-9,11-12,15-16,23H,2,5-6H2,1H3/b21-9-/t11-,12-,15-,16+/m1/s1
InChIKeyUXMGCSHRUMMJGB-GPKHLSGWSA-N
XLogP3.08
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 137048651
(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
(1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98828363
(1S,2S,6R,7S)-4-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100814885
3-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137068648
(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
(1S,2R,6S,7S)-4-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136883895
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 126050982
(1R,2R,6R,7R,8S,10R)-4-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 136845519
(1R,2R,6S,7R)-4-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 137140711
(1S,2R,6S,7S)-4-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135733507
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7S)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 136723060) is (1S,2R,6S,7S)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CCOc1cc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3CC2)cc(Br)c1O.
What is the InChIKey of (1S,2R,6S,7S)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is UXMGCSHRUMMJGB-GPKHLSGWSA-N. The full InChI is InChI=1S/C19H19BrN2O4/c1-2-26-14-8-10(7-13(20)17(14)23)9-21-22-18(24)15-11-3-4-12(6-5-11)16(15)19(22)25/h3-4,7-9,11-12,15-16,23H,2,5-6H2,1H3/b21-9-/t11-,12-,15-,16+/m1/s1.
What are the key properties of (1S,2R,6S,7S)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1S,2R,6S,7S)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 419.28 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 136723060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).