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

C22H24BrFN2 — CID 123155090

IUPAC1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-methylethanimine
SMILESC/N=C(\C)c1ccc2c(c1)C1(CCCC1)CC(c1cc(F)ccc1Br)N2
InChIInChI=1S/C22H24BrFN2/c1-14(25-2)15-5-8-20-18(11-15)22(9-3-4-10-22)13-21(26-20)17-12-16(24)6-7-19(17)23/h5-8,11-12,21,26H,3-4,9-10,13H2,1-2H3/b25-14+
InChIKeyCCLOXEOINZVSEO-AFUMVMLFSA-N
MW415.35 g/mol
LogP6.40
Rot. Bonds2

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

1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-methylethanimine (PubChem CID 123155090) has the molecular formula C22H24BrFN2 and a molecular weight of 415.35 g/mol. Its IUPAC name is 1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-methylethanimine.

Molecular Properties

Compound Name1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-methylethanimine
PubChem CID123155090
Molecular FormulaC22H24BrFN2
Molecular Weight415.35 g/mol
Exact Mass414.11
IUPAC Name1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-methylethanimine
SMILESC/N=C(\C)c1ccc2c(c1)C1(CCCC1)CC(c1cc(F)ccc1Br)N2
InChIInChI=1S/C22H24BrFN2/c1-14(25-2)15-5-8-20-18(11-15)22(9-3-4-10-22)13-21(26-20)17-12-16(24)6-7-19(17)23/h5-8,11-12,21,26H,3-4,9-10,13H2,1-2H3/b25-14+
InChIKeyCCLOXEOINZVSEO-AFUMVMLFSA-N
XLogP6.40
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.35
LogP ≤ 56.40
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-(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-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-propan-2-ylpropan-1-imine
CID 123819103
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-methylethanimine?
The IUPAC name of 1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-methylethanimine (CID 123155090) is 1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-methylethanimine.
What is the SMILES notation for 1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-methylethanimine?
The canonical SMILES for 1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-methylethanimine is C/N=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-methylethanimine?
The InChIKey is CCLOXEOINZVSEO-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H24BrFN2/c1-14(25-2)15-5-8-20-18(11-15)22(9-3-4-10-22)13-21(26-20)17-12-16(24)6-7-19(17)23/h5-8,11-12,21,26H,3-4,9-10,13H2,1-2H3/b25-14+.
What are the key properties of 1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-methylethanimine?
1-[2-(2-bromo-5-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N-methylethanimine has a molecular weight of 415.35 g/mol, XLogP of 6.40, 2 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-methylethanimine is sourced from PubChem (CID 123155090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).