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

C23H17Br2FN2O3 — CID 126412047

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

(1R,2S,6R,7R)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126412047) has the molecular formula C23H17Br2FN2O3 and a molecular weight of 548.21 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2S,6R,7R)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 126412047
• Molecular Formula: C23H17Br2FN2O3
• Molecular Weight: 548.21 g/mol
• Exact Mass: 545.96
• IUPAC Name: (1R,2S,6R,7R)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: O=C1[C@@H]2[C@H](C(=O)N1N=Cc1cc(Br)c(OCc3ccccc3F)c(Br)c1)[C@H]1C=C[C@H]2C1
• InChI: InChI=1S/C23H17Br2FN2O3/c24-16-7-12(8-17(25)21(16)31-11-15-3-1-2-4-18(15)26)10-27-28-22(29)19-13-5-6-14(9-13)20(19)23(28)30/h1-8,10,13-14,19-20H,9,11H2/t13-,14-,19-,20+/m0/s1
• InChIKey: VDZJURPSCOGJGE-WZBLMQSHSA-N
• XLogP: 5.07
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.21
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (1R,2S,6R,7R)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126412047) is (1R,2S,6R,7R)-4-[[3,5-dibromo-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,2S,6R,7R)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for (1R,2S,6R,7R)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1N=Cc1cc(Br)c(OCc3ccccc3F)c(Br)c1)[C@H]1C=C[C@H]2C1.

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

The InChIKey is VDZJURPSCOGJGE-WZBLMQSHSA-N. The full InChI is InChI=1S/C23H17Br2FN2O3/c24-16-7-12(8-17(25)21(16)31-11-15-3-1-2-4-18(15)26)10-27-28-22(29)19-13-5-6-14(9-13)20(19)23(28)30/h1-8,10,13-14,19-20H,9,11H2/t13-,14-,19-,20+/m0/s1.

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

(1R,2S,6R,7R)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 548.21 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6R,7R)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126412047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).