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

C25H30BrFN2 — CID 123819103

IUPAC1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-propan-2-ylpropan-1-imine
SMILESCC/C(=N\C(C)C)c1ccc2c(c1)C1(CCCC1)CC(c1cc(F)ccc1Br)N2
InChIInChI=1S/C25H30BrFN2/c1-4-22(28-16(2)3)17-7-10-23-20(13-17)25(11-5-6-12-25)15-24(29-23)19-14-18(27)8-9-21(19)26/h7-10,13-14,16,24,29H,4-6,11-12,15H2,1-3H3/b28-22+
InChIKeyAJUJBMMHZZZESH-XAYXJRQQSA-N
MW457.43 g/mol
LogP7.56
Rot. Bonds4

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

1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-propan-2-ylpropan-1-imine (PubChem CID 123819103) has the molecular formula C25H30BrFN2 and a molecular weight of 457.43 g/mol. Its IUPAC name is 1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-propan-2-ylpropan-1-imine.

Molecular Properties

Compound Name1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-propan-2-ylpropan-1-imine
PubChem CID123819103
Molecular FormulaC25H30BrFN2
Molecular Weight457.43 g/mol
Exact Mass456.16
IUPAC Name1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-propan-2-ylpropan-1-imine
SMILESCC/C(=N\C(C)C)c1ccc2c(c1)C1(CCCC1)CC(c1cc(F)ccc1Br)N2
InChIInChI=1S/C25H30BrFN2/c1-4-22(28-16(2)3)17-7-10-23-20(13-17)25(11-5-6-12-25)15-24(29-23)19-14-18(27)8-9-21(19)26/h7-10,13-14,16,24,29H,4-6,11-12,15H2,1-3H3/b28-22+
InChIKeyAJUJBMMHZZZESH-XAYXJRQQSA-N
XLogP7.56
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.43
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3318033
7-[(E)-2-[3-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 59010208
2-(3-Bromo-phenyl)-6-fluoro-4,4,8-trimethyl-1,2,3,4-tetrahydro-quinoline
CID 67290535
2-(3-Bromophenyl)-4,4-dimethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 67292122
7-[2-[3-[(4-Bromo-2-fluorophenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 72488844
1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-methylethanimine
CID 123155090
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
N-cyclobutyl-1-[2-(3-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]propan-1-imine
CID 123658867
1-(2,5-difluorophenyl)-N-methyl-2-(4-methyl-3-propyl-2,3-dihydro-1H-quinolin-4-yl)ethanimine
CID 143795028
N-[1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]ethenyl]propan-2-amine
CID 144304195
2-(2-bromo-5-fluorophenyl)-6-[cyclopropylidene-(4-methylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]
CID 144304202
N-(4-bromo-3-methylphenyl)-1-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methanimine
CID 50859266

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-propan-2-ylpropan-1-imine?
The IUPAC name of 1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-propan-2-ylpropan-1-imine (CID 123819103) is 1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-propan-2-ylpropan-1-imine.
What is the SMILES notation for 1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-propan-2-ylpropan-1-imine?
The canonical SMILES for 1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-propan-2-ylpropan-1-imine is CC/C(=N\C(C)C)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-propan-2-ylpropan-1-imine?
The InChIKey is AJUJBMMHZZZESH-XAYXJRQQSA-N. The full InChI is InChI=1S/C25H30BrFN2/c1-4-22(28-16(2)3)17-7-10-23-20(13-17)25(11-5-6-12-25)15-24(29-23)19-14-18(27)8-9-21(19)26/h7-10,13-14,16,24,29H,4-6,11-12,15H2,1-3H3/b28-22+.
What are the key properties of 1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-propan-2-ylpropan-1-imine?
1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-propan-2-ylpropan-1-imine has a molecular weight of 457.43 g/mol, XLogP of 7.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 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-propan-2-ylpropan-1-imine is sourced from PubChem (CID 123819103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).