(1R,2R,6S,7R)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C24H18Br4N2O4 — CID 126411025

About (1R,2R,6S,7R)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7R)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126411025) has the molecular formula C24H18Br4N2O4 and a molecular weight of 718.03 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2R,6S,7R)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 126411025
• Molecular Formula: C24H18Br4N2O4
• Molecular Weight: 718.03 g/mol
• Exact Mass: 713.80
• IUPAC Name: (1R,2R,6S,7R)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: COc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(Br)c(Br)c1OCc1ccc(Br)cc1Br
• InChI: InChI=1S/C24H18Br4N2O4/c1-33-17-7-14(9-29-30-23(31)18-11-2-3-12(6-11)19(18)24(30)32)20(27)21(28)22(17)34-10-13-4-5-15(25)8-16(13)26/h2-5,7-9,11-12,18-19H,6,10H2,1H3/t11-,12-,18-,19+/m0/s1
• InChIKey: KMZUTXLGFQPRKM-OGCKGYDTSA-N
• XLogP: 6.47
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.03
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of (1R,2R,6S,7R)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126411025) is (1R,2R,6S,7R)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for (1R,2R,6S,7R)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for (1R,2R,6S,7R)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(Br)c(Br)c1OCc1ccc(Br)cc1Br.

What is the InChIKey of (1R,2R,6S,7R)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is KMZUTXLGFQPRKM-OGCKGYDTSA-N. The full InChI is InChI=1S/C24H18Br4N2O4/c1-33-17-7-14(9-29-30-23(31)18-11-2-3-12(6-11)19(18)24(30)32)20(27)21(28)22(17)34-10-13-4-5-15(25)8-16(13)26/h2-5,7-9,11-12,18-19H,6,10H2,1H3/t11-,12-,18-,19+/m0/s1.

What are the key properties of (1R,2R,6S,7R)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

(1R,2R,6S,7R)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 718.03 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6S,7R)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126411025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).