(1R,2R,6R,7R)-10-[bis(4-bromophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C28H17Br2F2NO2 — CID 124784937

About (1R,2R,6R,7R)-10-[bis(4-bromophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6R,7R)-10-[bis(4-bromophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 124784937) has the molecular formula C28H17Br2F2NO2 and a molecular weight of 597.25 g/mol. Its IUPAC name is (1R,2R,6R,7R)-10-[bis(4-bromophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2R,6R,7R)-10-[bis(4-bromophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 124784937
• Molecular Formula: C28H17Br2F2NO2
• Molecular Weight: 597.25 g/mol
• Exact Mass: 594.96
• IUPAC Name: (1R,2R,6R,7R)-10-[bis(4-bromophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: O=C1[C@H]2[C@H](C(=O)N1c1c(F)cccc1F)[C@H]1C=C[C@H]2C1=C(c1ccc(Br)cc1)c1ccc(Br)cc1
• InChI: InChI=1S/C28H17Br2F2NO2/c29-16-8-4-14(5-9-16)22(15-6-10-17(30)11-7-15)23-18-12-13-19(23)25-24(18)27(34)33(28(25)35)26-20(31)2-1-3-21(26)32/h1-13,18-19,24-25H/t18-,19-,24+,25+/m0/s1
• InChIKey: DEZCMZSACNXYDT-QKFIJCJASA-N
• XLogP: 6.91
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.25
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-10-[bis(4-bromophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of (1R,2R,6R,7R)-10-[bis(4-bromophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 124784937) is (1R,2R,6R,7R)-10-[bis(4-bromophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for (1R,2R,6R,7R)-10-[bis(4-bromophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for (1R,2R,6R,7R)-10-[bis(4-bromophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@H]2[C@H](C(=O)N1c1c(F)cccc1F)[C@H]1C=C[C@H]2C1=C(c1ccc(Br)cc1)c1ccc(Br)cc1.

What is the InChIKey of (1R,2R,6R,7R)-10-[bis(4-bromophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is DEZCMZSACNXYDT-QKFIJCJASA-N. The full InChI is InChI=1S/C28H17Br2F2NO2/c29-16-8-4-14(5-9-16)22(15-6-10-17(30)11-7-15)23-18-12-13-19(23)25-24(18)27(34)33(28(25)35)26-20(31)2-1-3-21(26)32/h1-13,18-19,24-25H/t18-,19-,24+,25+/m0/s1.

What are the key properties of (1R,2R,6R,7R)-10-[bis(4-bromophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

(1R,2R,6R,7R)-10-[bis(4-bromophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 597.25 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6R,7R)-10-[bis(4-bromophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 124784937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).