3-[4-[[1-(4-chlorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanal

C26H26ClFN2O — CID 89063059

IUPAC3-[4-[[1-(4-chlorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanal
SMILESCc1c(CNc2ccc(CCC=O)c(F)c2)ccc2c1N(c1ccc(Cl)cc1)CCC2
InChIInChI=1S/C26H26ClFN2O/c1-18-21(17-29-23-11-8-19(5-3-15-31)25(28)16-23)7-6-20-4-2-14-30(26(18)20)24-12-9-22(27)10-13-24/h6-13,15-16,29H,2-5,14,17H2,1H3
InChIKeyIIFVZMIRZZELLJ-UHFFFAOYSA-N
MW436.96 g/mol
LogP6.62
Rot. Bonds7

About 3-[4-[[1-(4-chlorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanal

3-[4-[[1-(4-chlorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanal (PubChem CID 89063059) has the molecular formula C26H26ClFN2O and a molecular weight of 436.96 g/mol. Its IUPAC name is 3-[4-[[1-(4-chlorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanal.

Molecular Properties

Compound Name3-[4-[[1-(4-chlorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanal
PubChem CID89063059
Molecular FormulaC26H26ClFN2O
Molecular Weight436.96 g/mol
Exact Mass436.17
IUPAC Name3-[4-[[1-(4-chlorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanal
SMILESCc1c(CNc2ccc(CCC=O)c(F)c2)ccc2c1N(c1ccc(Cl)cc1)CCC2
InChIInChI=1S/C26H26ClFN2O/c1-18-21(17-29-23-11-8-19(5-3-15-31)25(28)16-23)7-6-20-4-2-14-30(26(18)20)24-12-9-22(27)10-13-24/h6-13,15-16,29H,2-5,14,17H2,1H3
InChIKeyIIFVZMIRZZELLJ-UHFFFAOYSA-N
XLogP6.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.96
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[[1-(4-chlorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanal with MolForge

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Related Compounds

3-[2-fluoro-4-[[1-(2-methoxyacetyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal
CID 89063034
3-[2-fluoro-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanal
CID 89062923
3-[2-fluoro-4-[(8-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid
CID 59368574
3-[4-[[1-[2-(3-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
CID 59368681
3-[2-fluoro-4-[[8-methyl-1-(2-morpholin-4-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
CID 59368669
2-(4-chloro-2-fluorophenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 56921121
N-[(5-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 114841362
3-[2-methyl-6-[(1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-3-pyridinyl]propanal
CID 89062883
3-(4-fluoro-2,3-dimethylphenyl)propanal
CID 88680004
ethyl 3-[2-fluoro-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate
CID 59368605
3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylaniline
CID 114841284
N-[(2-fluoro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 102876223

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(4-chlorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanal?
The IUPAC name of 3-[4-[[1-(4-chlorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanal (CID 89063059) is 3-[4-[[1-(4-chlorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanal.
What is the SMILES notation for 3-[4-[[1-(4-chlorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanal?
The canonical SMILES for 3-[4-[[1-(4-chlorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanal is Cc1c(CNc2ccc(CCC=O)c(F)c2)ccc2c1N(c1ccc(Cl)cc1)CCC2.
What is the InChIKey of 3-[4-[[1-(4-chlorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanal?
The InChIKey is IIFVZMIRZZELLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O/c1-18-21(17-29-23-11-8-19(5-3-15-31)25(28)16-23)7-6-20-4-2-14-30(26(18)20)24-12-9-22(27)10-13-24/h6-13,15-16,29H,2-5,14,17H2,1H3.
What are the key properties of 3-[4-[[1-(4-chlorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanal?
3-[4-[[1-(4-chlorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanal has a molecular weight of 436.96 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(4-chlorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanal is sourced from PubChem (CID 89063059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).