(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

C26H24BrClN2O4 — CID 100814885

IUPAC(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
SMILESCCOc1cc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3CC2)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C26H24BrClN2O4/c1-2-33-21-12-15(11-19(27)24(21)34-14-18-5-3-4-6-20(18)28)13-29-30-25(31)22-16-7-8-17(10-9-16)23(22)26(30)32/h3-8,11-13,16-17,22-23H,2,9-10,14H2,1H3/b29-13-/t16-,17-,22-,23+/m1/s1
InChIKeyCAROEARBRMCBJF-RGVZPTKQSA-N
MW543.85 g/mol
LogP5.61
Rot. Bonds7

About (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

(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 (PubChem CID 100814885) has the molecular formula C26H24BrClN2O4 and a molecular weight of 543.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100814885
Molecular FormulaC26H24BrClN2O4
Molecular Weight543.85 g/mol
Exact Mass542.06
IUPAC Name(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
SMILESCCOc1cc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3CC2)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C26H24BrClN2O4/c1-2-33-21-12-15(11-19(27)24(21)34-14-18-5-3-4-6-20(18)28)13-29-30-25(31)22-16-7-8-17(10-9-16)23(22)26(30)32/h3-8,11-13,16-17,22-23H,2,9-10,14H2,1H3/b29-13-/t16-,17-,22-,23+/m1/s1
InChIKeyCAROEARBRMCBJF-RGVZPTKQSA-N
XLogP5.61
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.85
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98828363
(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
2-[[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile
CID 126413009
(1R,2R,6R,7R)-4-[(Z)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126148994
(1R,2S,6R,7R)-4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409060
17-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 21370599
(1R,2S,6R,7R,8S,10R)-4-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100814057
(1R,2S,6R,7R)-4-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98069886
(1S,2R,6R,7S)-4-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100814793
(1R,2S,6R,7R)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124921464
(1R,2R,6S,7R)-4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126411852
(1R,2S,6R,7R)-4-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126186069

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3CC2)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of (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?
The InChIKey is CAROEARBRMCBJF-RGVZPTKQSA-N. The full InChI is InChI=1S/C26H24BrClN2O4/c1-2-33-21-12-15(11-19(27)24(21)34-14-18-5-3-4-6-20(18)28)13-29-30-25(31)22-16-7-8-17(10-9-16)23(22)26(30)32/h3-8,11-13,16-17,22-23H,2,9-10,14H2,1H3/b29-13-/t16-,17-,22-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 543.85 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100814885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).