1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-7-methylidene-5-azaspiro[2.4]heptan-5-yl]but-3-en-1-one

C27H22BrF2N3O — CID 123217515

About 1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-7-methylidene-5-azaspiro[2.4]heptan-5-yl]but-3-en-1-one

1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-7-methylidene-5-azaspiro[2.4]heptan-5-yl]but-3-en-1-one (PubChem CID 123217515) has the molecular formula C27H22BrF2N3O and a molecular weight of 522.39 g/mol. Its IUPAC name is 1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-7-methylidene-5-azaspiro[2.4]heptan-5-yl]but-3-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-7-methylidene-5-azaspiro[2.4]heptan-5-yl]but-3-en-1-one
• PubChem CID: 123217515
• Molecular Formula: C27H22BrF2N3O
• Molecular Weight: 522.39 g/mol
• Exact Mass: 521.09
• IUPAC Name: 1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-7-methylidene-5-azaspiro[2.4]heptan-5-yl]but-3-en-1-one
• SMILES: C=CCC(=O)N1CC2(CC2)C(=C)C1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1
• InChI: InChI=1S/C27H22BrF2N3O/c1-3-4-23(34)33-14-26(9-10-26)15(2)24(33)25-31-13-22(32-25)16-5-7-18-19-8-6-17(28)12-21(19)27(29,30)20(18)11-16/h3,5-8,11-13,24H,1-2,4,9-10,14H2,(H,31,32)
• InChIKey: QIAKXXRZGZWHGA-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.39
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-7-methylidene-5-azaspiro[2.4]heptan-5-yl]but-3-en-1-one?

The IUPAC name of 1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-7-methylidene-5-azaspiro[2.4]heptan-5-yl]but-3-en-1-one (CID 123217515) is 1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-7-methylidene-5-azaspiro[2.4]heptan-5-yl]but-3-en-1-one.

What is the SMILES notation for 1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-7-methylidene-5-azaspiro[2.4]heptan-5-yl]but-3-en-1-one?

The canonical SMILES for 1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-7-methylidene-5-azaspiro[2.4]heptan-5-yl]but-3-en-1-one is C=CCC(=O)N1CC2(CC2)C(=C)C1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1.

What is the InChIKey of 1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-7-methylidene-5-azaspiro[2.4]heptan-5-yl]but-3-en-1-one?

The InChIKey is QIAKXXRZGZWHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrF2N3O/c1-3-4-23(34)33-14-26(9-10-26)15(2)24(33)25-31-13-22(32-25)16-5-7-18-19-8-6-17(28)12-21(19)27(29,30)20(18)11-16/h3,5-8,11-13,24H,1-2,4,9-10,14H2,(H,31,32).

What are the key properties of 1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-7-methylidene-5-azaspiro[2.4]heptan-5-yl]but-3-en-1-one?

1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-7-methylidene-5-azaspiro[2.4]heptan-5-yl]but-3-en-1-one has a molecular weight of 522.39 g/mol, XLogP of 6.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-7-methylidene-5-azaspiro[2.4]heptan-5-yl]but-3-en-1-one is sourced from PubChem (CID 123217515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).