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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[[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
InChIInChI=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
InChIKeyDEAWFPXNQHYQQK-UHFFFAOYSA-N
MW467.43 g/mol
LogP6.87
Rot. Bonds6

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 Name3-[[4-(6-bromo-3-isocyano-2-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]methyl]-1-(3-fluoropropyl)azetidine
PubChem CID170526521
Molecular FormulaC26H28BrFN2
Molecular Weight467.43 g/mol
Exact Mass466.14
IUPAC Name3-[[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
InChIInChI=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
InChIKeyDEAWFPXNQHYQQK-UHFFFAOYSA-N
XLogP6.87
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.43
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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).

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