1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-cyclobutylpropan-1-imine

C26H30ClFN2 — CID 123790544

About 1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-cyclobutylpropan-1-imine

1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-cyclobutylpropan-1-imine (PubChem CID 123790544) has the molecular formula C26H30ClFN2 and a molecular weight of 424.99 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-cyclobutylpropan-1-imine.

Molecular Properties

• Compound Name: 1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-cyclobutylpropan-1-imine
• PubChem CID: 123790544
• Molecular Formula: C26H30ClFN2
• Molecular Weight: 424.99 g/mol
• Exact Mass: 424.21
• IUPAC Name: 1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-cyclobutylpropan-1-imine
• SMILES: CC/C(=N\C1CCC1)c1ccc2c(c1)C1(CCCC1)CC(c1cc(Cl)ccc1F)N2
• InChI: InChI=1S/C26H30ClFN2/c1-2-23(29-19-6-5-7-19)17-8-11-24-21(14-17)26(12-3-4-13-26)16-25(30-24)20-15-18(27)9-10-22(20)28/h8-11,14-15,19,25,30H,2-7,12-13,16H2,1H3/b29-23+
• InChIKey: WYOIADRMSVOADK-BYNJWEBRSA-N
• XLogP: 7.60
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.99
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-cyclobutylpropan-1-imine?

The IUPAC name of 1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-cyclobutylpropan-1-imine (CID 123790544) is 1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-cyclobutylpropan-1-imine.

What is the SMILES notation for 1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-cyclobutylpropan-1-imine?

The canonical SMILES for 1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-cyclobutylpropan-1-imine is CC/C(=N\C1CCC1)c1ccc2c(c1)C1(CCCC1)CC(c1cc(Cl)ccc1F)N2.

What is the InChIKey of 1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-cyclobutylpropan-1-imine?

The InChIKey is WYOIADRMSVOADK-BYNJWEBRSA-N. The full InChI is InChI=1S/C26H30ClFN2/c1-2-23(29-19-6-5-7-19)17-8-11-24-21(14-17)26(12-3-4-13-26)16-25(30-24)20-15-18(27)9-10-22(20)28/h8-11,14-15,19,25,30H,2-7,12-13,16H2,1H3/b29-23+.

What are the key properties of 1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-cyclobutylpropan-1-imine?

1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-cyclobutylpropan-1-imine has a molecular weight of 424.99 g/mol, XLogP of 7.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-cyclobutylpropan-1-imine is sourced from PubChem (CID 123790544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).