(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

C25H19BrI2N2O3 — CID 100814061

About (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

(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 (PubChem CID 100814061) has the molecular formula C25H19BrI2N2O3 and a molecular weight of 729.15 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 100814061
• Molecular Formula: C25H19BrI2N2O3
• Molecular Weight: 729.15 g/mol
• Exact Mass: 727.87
• IUPAC Name: (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
• SMILES: O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1cc(I)c(OCc2ccc(Br)cc2)c(I)c1
• InChI: InChI=1S/C25H19BrI2N2O3/c26-14-3-1-12(2-4-14)11-33-23-19(27)7-13(8-20(23)28)10-29-30-24(31)21-15-5-6-16(18-9-17(15)18)22(21)25(30)32/h1-8,10,15-18,21-22H,9,11H2/b29-10-/t15-,16-,17-,18+,21-,22+/m1/s1
• InChIKey: CYGLQPGSLUTDKC-PYMNNZLGSA-N
• XLogP: 5.62
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.15
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1cc(I)c(OCc2ccc(Br)cc2)c(I)c1.

What is the InChIKey of (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?

The InChIKey is CYGLQPGSLUTDKC-PYMNNZLGSA-N. The full InChI is InChI=1S/C25H19BrI2N2O3/c26-14-3-1-12(2-4-14)11-33-23-19(27)7-13(8-20(23)28)10-29-30-24(31)21-15-5-6-16(18-9-17(15)18)22(21)25(30)32/h1-8,10,15-18,21-22H,9,11H2/b29-10-/t15-,16-,17-,18+,21-,22+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 729.15 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 100814061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).