3-[[4-(6-bromo-3-isocyano-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]methyl]-1-(3-fluoropropyl)azetidine

C26H28BrFN2 — CID 170526521

About 3-[[4-(6-bromo-3-isocyano-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]methyl]-1-(3-fluoropropyl)azetidine

3-[[4-(6-bromo-3-isocyano-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]methyl]-1-(3-fluoropropyl)azetidine (PubChem CID 170526521) has the molecular formula C26H28BrFN2 and a molecular weight of 467.43 g/mol. Its IUPAC name is 3-[[4-(6-bromo-3-isocyano-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]methyl]-1-(3-fluoropropyl)azetidine.

Molecular Properties

• Compound Name: 3-[[4-(6-bromo-3-isocyano-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]methyl]-1-(3-fluoropropyl)azetidine
• PubChem CID: 170526521
• Molecular Formula: C26H28BrFN2
• Molecular Weight: 467.43 g/mol
• Exact Mass: 466.14
• IUPAC Name: 3-[[4-(6-bromo-3-isocyano-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]methyl]-1-(3-fluoropropyl)azetidine
• SMILES: [C-]#[N+]c1cc2c(cc1C)CCCC(Br)=C2c1ccc(CC2CN(CCCF)C2)cc1
• InChI: InChI=1S/C26H28BrFN2/c1-18-13-22-5-3-6-24(27)26(23(22)15-25(18)29-2)21-9-7-19(8-10-21)14-20-16-30(17-20)12-4-11-28/h7-10,13,15,20H,3-6,11-12,14,16-17H2,1H3
• InChIKey: DEAWFPXNQHYQQK-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 7.60 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.43
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(6-bromo-3-isocyano-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]methyl]-1-(3-fluoropropyl)azetidine?

The IUPAC name of 3-[[4-(6-bromo-3-isocyano-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]methyl]-1-(3-fluoropropyl)azetidine (CID 170526521) is 3-[[4-(6-bromo-3-isocyano-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]methyl]-1-(3-fluoropropyl)azetidine.

What is the SMILES notation for 3-[[4-(6-bromo-3-isocyano-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]methyl]-1-(3-fluoropropyl)azetidine?

The canonical SMILES for 3-[[4-(6-bromo-3-isocyano-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]methyl]-1-(3-fluoropropyl)azetidine is [C-]#[N+]c1cc2c(cc1C)CCCC(Br)=C2c1ccc(CC2CN(CCCF)C2)cc1.

What is the InChIKey of 3-[[4-(6-bromo-3-isocyano-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]methyl]-1-(3-fluoropropyl)azetidine?

The InChIKey is DEAWFPXNQHYQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrFN2/c1-18-13-22-5-3-6-24(27)26(23(22)15-25(18)29-2)21-9-7-19(8-10-21)14-20-16-30(17-20)12-4-11-28/h7-10,13,15,20H,3-6,11-12,14,16-17H2,1H3.

What are the key properties of 3-[[4-(6-bromo-3-isocyano-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]methyl]-1-(3-fluoropropyl)azetidine?

3-[[4-(6-bromo-3-isocyano-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]methyl]-1-(3-fluoropropyl)azetidine has a molecular weight of 467.43 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(6-bromo-3-isocyano-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]methyl]-1-(3-fluoropropyl)azetidine is sourced from PubChem (CID 170526521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).