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

C25H21Br2FN2O4 — CID 126408137

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

(1R,2R,6S,7R)-4-[[2,3-dibromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126408137) has the molecular formula C25H21Br2FN2O4 and a molecular weight of 592.26 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[[2,3-dibromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]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-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 126408137
• Molecular Formula: C25H21Br2FN2O4
• Molecular Weight: 592.26 g/mol
• Exact Mass: 589.99
• IUPAC Name: (1R,2R,6S,7R)-4-[[2,3-dibromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]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(Br)c1OCc1ccccc1F
• InChI: InChI=1S/C25H21Br2FN2O4/c1-2-33-18-10-16(21(26)22(27)23(18)34-12-15-5-3-4-6-17(15)28)11-29-30-24(31)19-13-7-8-14(9-13)20(19)25(30)32/h3-8,10-11,13-14,19-20H,2,9,12H2,1H3/t13-,14-,19-,20+/m0/s1
• InChIKey: ALLBVIYTMIHEOL-WZBLMQSHSA-N
• XLogP: 5.47
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.26
LogP ≤ 5	5.47
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-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]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-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126408137) is (1R,2R,6S,7R)-4-[[2,3-dibromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]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-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]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-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]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(Br)c1OCc1ccccc1F.

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

The InChIKey is ALLBVIYTMIHEOL-WZBLMQSHSA-N. The full InChI is InChI=1S/C25H21Br2FN2O4/c1-2-33-18-10-16(21(26)22(27)23(18)34-12-15-5-3-4-6-17(15)28)11-29-30-24(31)19-13-7-8-14(9-13)20(19)25(30)32/h3-8,10-11,13-14,19-20H,2,9,12H2,1H3/t13-,14-,19-,20+/m0/s1.

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

(1R,2R,6S,7R)-4-[[2,3-dibromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 592.26 g/mol, XLogP of 5.47, 7 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-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126408137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).