(1R,2R,6S,7R)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C26H22BrClN2O6 — CID 126413261

About (1R,2R,6S,7R)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7R)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126413261) has the molecular formula C26H22BrClN2O6 and a molecular weight of 573.83 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2R,6S,7R)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 126413261
• Molecular Formula: C26H22BrClN2O6
• Molecular Weight: 573.83 g/mol
• Exact Mass: 572.03
• IUPAC Name: (1R,2R,6S,7R)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: CCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(Br)c(Cl)c1OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H22BrClN2O6/c1-2-33-19-9-16(10-29-30-25(31)20-14-4-5-15(8-14)21(20)26(30)32)22(27)23(28)24(19)34-11-13-3-6-17-18(7-13)36-12-35-17/h3-7,9-10,14-15,20-21H,2,8,11-12H2,1H3/t14-,15-,20-,21+/m0/s1
• InChIKey: SBGQEAQHRLXDBT-LATRNWQMSA-N
• XLogP: 4.95
• TPSA: 86.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.83
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of (1R,2R,6S,7R)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126413261) is (1R,2R,6S,7R)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-ethoxyphenyl]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-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for (1R,2R,6S,7R)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(Br)c(Cl)c1OCc1ccc2c(c1)OCO2.

What is the InChIKey of (1R,2R,6S,7R)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is SBGQEAQHRLXDBT-LATRNWQMSA-N. The full InChI is InChI=1S/C26H22BrClN2O6/c1-2-33-19-9-16(10-29-30-25(31)20-14-4-5-15(8-14)21(20)26(30)32)22(27)23(28)24(19)34-11-13-3-6-17-18(7-13)36-12-35-17/h3-7,9-10,14-15,20-21H,2,8,11-12H2,1H3/t14-,15-,20-,21+/m0/s1.

What are the key properties of (1R,2R,6S,7R)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

(1R,2R,6S,7R)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 573.83 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6S,7R)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126413261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).