(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

C20H19BrN2O4 — CID 124713107

IUPAC(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
SMILESCOc1cc(OC)c(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)cc1Br
InChIInChI=1S/C20H19BrN2O4/c1-26-15-7-16(27-2)14(21)5-9(15)8-22-23-19(24)17-10-3-4-11(13-6-12(10)13)18(17)20(23)25/h3-5,7-8,10-13,17-18H,6H2,1-2H3/b22-8-/t10-,11-,12-,13-,17-,18+/m0/s1
InChIKeyDLNHTZDDFLKBTB-KTWSFSQVSA-N
MW431.29 g/mol
LogP2.85
Rot. Bonds4

About (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

(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 (PubChem CID 124713107) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124713107
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name(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
SMILESCOc1cc(OC)c(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)cc1Br
InChIInChI=1S/C20H19BrN2O4/c1-26-15-7-16(27-2)14(21)5-9(15)8-22-23-19(24)17-10-3-4-11(13-6-12(10)13)18(17)20(23)25/h3-5,7-8,10-13,17-18H,6H2,1-2H3/b22-8-/t10-,11-,12-,13-,17-,18+/m0/s1
InChIKeyDLNHTZDDFLKBTB-KTWSFSQVSA-N
XLogP2.85
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 52.85
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'}

Analyze (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 with MolForge

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Related Compounds

(1S,2R,6R,7S,8R,10R)-4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124716020
(1S,2R,6R,7S,8R,10R)-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763293
(1S,2R,6R,7S,8S,10R)-4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763390
(1S,2R,6R,7S,8R,10R)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763664
(1R,2S,6R,7R,8S,10S)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98093121
(1S,2S,6R,7R,8R,10R)-4-[(3,4-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 50904720
(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,6S,7R,8S,10S)-4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98093141
(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
(1R,2S,6S,7S,8S,10S)-4-[(Z)-(4-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98360589
(1R,2S,6S,7R,8S,10S)-4-[(E)-(4-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98078501
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(OC)c(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)cc1Br.
What is the InChIKey of (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?
The InChIKey is DLNHTZDDFLKBTB-KTWSFSQVSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c1-26-15-7-16(27-2)14(21)5-9(15)8-22-23-19(24)17-10-3-4-11(13-6-12(10)13)18(17)20(23)25/h3-5,7-8,10-13,17-18H,6H2,1-2H3/b22-8-/t10-,11-,12-,13-,17-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 431.29 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124713107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).