1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-(1-methylpiperidin-4-yl)ethanimine

C27H33BrFN3 — CID 123580567

IUPAC1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-(1-methylpiperidin-4-yl)ethanimine
SMILESC/C(=N\C1CCN(C)CC1)c1ccc2c(c1)C1(CCCC1)CC(c1cc(F)ccc1Br)N2
InChIInChI=1S/C27H33BrFN3/c1-18(30-21-9-13-32(2)14-10-21)19-5-8-25-23(15-19)27(11-3-4-12-27)17-26(31-25)22-16-20(29)6-7-24(22)28/h5-8,15-16,21,26,31H,3-4,9-14,17H2,1-2H3/b30-18+
InChIKeyOPTCLRAALURJTL-UXHLAJHPSA-N
MW498.48 g/mol
LogP6.86
Rot. Bonds3

About 1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-(1-methylpiperidin-4-yl)ethanimine

1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-(1-methylpiperidin-4-yl)ethanimine (PubChem CID 123580567) has the molecular formula C27H33BrFN3 and a molecular weight of 498.48 g/mol. Its IUPAC name is 1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-(1-methylpiperidin-4-yl)ethanimine.

Molecular Properties

Compound Name1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-(1-methylpiperidin-4-yl)ethanimine
PubChem CID123580567
Molecular FormulaC27H33BrFN3
Molecular Weight498.48 g/mol
Exact Mass497.18
IUPAC Name1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-(1-methylpiperidin-4-yl)ethanimine
SMILESC/C(=N\C1CCN(C)CC1)c1ccc2c(c1)C1(CCCC1)CC(c1cc(F)ccc1Br)N2
InChIInChI=1S/C27H33BrFN3/c1-18(30-21-9-13-32(2)14-10-21)19-5-8-25-23(15-19)27(11-3-4-12-27)17-26(31-25)22-16-20(29)6-7-24(22)28/h5-8,15-16,21,26,31H,3-4,9-14,17H2,1-2H3/b30-18+
InChIKeyOPTCLRAALURJTL-UXHLAJHPSA-N
XLogP6.86
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-(1-methylpiperidin-4-yl)ethanimine?
The IUPAC name of 1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-(1-methylpiperidin-4-yl)ethanimine (CID 123580567) is 1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-(1-methylpiperidin-4-yl)ethanimine.
What is the SMILES notation for 1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-(1-methylpiperidin-4-yl)ethanimine?
The canonical SMILES for 1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-(1-methylpiperidin-4-yl)ethanimine is C/C(=N\C1CCN(C)CC1)c1ccc2c(c1)C1(CCCC1)CC(c1cc(F)ccc1Br)N2.
What is the InChIKey of 1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-(1-methylpiperidin-4-yl)ethanimine?
The InChIKey is OPTCLRAALURJTL-UXHLAJHPSA-N. The full InChI is InChI=1S/C27H33BrFN3/c1-18(30-21-9-13-32(2)14-10-21)19-5-8-25-23(15-19)27(11-3-4-12-27)17-26(31-25)22-16-20(29)6-7-24(22)28/h5-8,15-16,21,26,31H,3-4,9-14,17H2,1-2H3/b30-18+.
What are the key properties of 1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-(1-methylpiperidin-4-yl)ethanimine?
1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-(1-methylpiperidin-4-yl)ethanimine has a molecular weight of 498.48 g/mol, XLogP of 6.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-(1-methylpiperidin-4-yl)ethanimine is sourced from PubChem (CID 123580567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).