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

C21H19BrN2O3 — CID 124832815

IUPAC(1S,2R,6S,7S,8R,10R)-4-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESC=CCOc1ccc(Br)cc1/C=N\N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C1=O
InChIInChI=1S/C21H19BrN2O3/c1-2-7-27-17-6-3-12(22)8-11(17)10-23-24-20(25)18-13-4-5-14(16-9-15(13)16)19(18)21(24)26/h2-6,8,10,13-16,18-19H,1,7,9H2/b23-10-/t13-,14-,15-,16-,18-,19+/m0/s1
InChIKeyAQKDHSBWQZARKV-NDZXVEAKSA-N
MW427.30 g/mol
LogP3.40
Rot. Bonds5

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

(1S,2R,6S,7S,8R,10R)-4-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 124832815) has the molecular formula C21H19BrN2O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is (1S,2R,6S,7S,8R,10R)-4-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)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)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID124832815
Molecular FormulaC21H19BrN2O3
Molecular Weight427.30 g/mol
Exact Mass426.06
IUPAC Name(1S,2R,6S,7S,8R,10R)-4-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESC=CCOc1ccc(Br)cc1/C=N\N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C1=O
InChIInChI=1S/C21H19BrN2O3/c1-2-7-27-17-6-3-12(22)8-11(17)10-23-24-20(25)18-13-4-5-14(16-9-15(13)16)19(18)21(24)26/h2-6,8,10,13-16,18-19H,1,7,9H2/b23-10-/t13-,14-,15-,16-,18-,19+/m0/s1
InChIKeyAQKDHSBWQZARKV-NDZXVEAKSA-N
XLogP3.40
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (1S,2R,6S,7S,8R,10R)-4-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)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,7S,8S,10S)-4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98093227
(1R,2R,6S,7R,8S,10S)-4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98093224
(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
(1R,2S,6R,7R,8S,10S)-4-[(Z)-(4-bromophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072416
(1R,2S,6S,7R,8S,10S)-4-[(E)-(4-bromophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072417
methyl 2-[4-bromo-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetate
CID 3917462
4-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3917454
(1S,2R,6R,7S,8R,10S)-4-[(Z)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763377
(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
(1S,2R,6R,7S,8R,10S)-4-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124714531
(1S,2R,6R,7S,8R,10S)-4-[(Z)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 126099124
(1R,2R,6S,7R,8R,10S)-4-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100814061

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S,8R,10R)-4-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)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)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 124832815) is (1S,2R,6S,7S,8R,10R)-4-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)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)-(5-bromo-2-prop-2-enoxyphenyl)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)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is C=CCOc1ccc(Br)cc1/C=N\N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C1=O.
What is the InChIKey of (1S,2R,6S,7S,8R,10R)-4-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is AQKDHSBWQZARKV-NDZXVEAKSA-N. The full InChI is InChI=1S/C21H19BrN2O3/c1-2-7-27-17-6-3-12(22)8-11(17)10-23-24-20(25)18-13-4-5-14(16-9-15(13)16)19(18)21(24)26/h2-6,8,10,13-16,18-19H,1,7,9H2/b23-10-/t13-,14-,15-,16-,18-,19+/m0/s1.
What are the key properties of (1S,2R,6S,7S,8R,10R)-4-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 427.30 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S,8R,10R)-4-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 124832815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).