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

C22H27FN2O — CID 89062878

IUPAC3-[4-[(1-ethyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal
SMILESCCN1CCCc2ccc(CNc3ccc(CCC=O)c(F)c3)c(C)c21
InChIInChI=1S/C22H27FN2O/c1-3-25-12-4-6-18-8-9-19(16(2)22(18)25)15-24-20-11-10-17(7-5-13-26)21(23)14-20/h8-11,13-14,24H,3-7,12,15H2,1-2H3
InChIKeyVQHQRYKKUNWHGC-UHFFFAOYSA-N
MW354.47 g/mol
LogP4.65
Rot. Bonds7

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

3-[4-[(1-ethyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal (PubChem CID 89062878) has the molecular formula C22H27FN2O and a molecular weight of 354.47 g/mol. Its IUPAC name is 3-[4-[(1-ethyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal.

Molecular Properties

Compound Name3-[4-[(1-ethyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal
PubChem CID89062878
Molecular FormulaC22H27FN2O
Molecular Weight354.47 g/mol
Exact Mass354.21
IUPAC Name3-[4-[(1-ethyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal
SMILESCCN1CCCc2ccc(CNc3ccc(CCC=O)c(F)c3)c(C)c21
InChIInChI=1S/C22H27FN2O/c1-3-25-12-4-6-18-8-9-19(16(2)22(18)25)15-24-20-11-10-17(7-5-13-26)21(23)14-20/h8-11,13-14,24H,3-7,12,15H2,1-2H3
InChIKeyVQHQRYKKUNWHGC-UHFFFAOYSA-N
XLogP4.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-ethyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal?
The IUPAC name of 3-[4-[(1-ethyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal (CID 89062878) is 3-[4-[(1-ethyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal.
What is the SMILES notation for 3-[4-[(1-ethyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal?
The canonical SMILES for 3-[4-[(1-ethyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal is CCN1CCCc2ccc(CNc3ccc(CCC=O)c(F)c3)c(C)c21.
What is the InChIKey of 3-[4-[(1-ethyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal?
The InChIKey is VQHQRYKKUNWHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O/c1-3-25-12-4-6-18-8-9-19(16(2)22(18)25)15-24-20-11-10-17(7-5-13-26)21(23)14-20/h8-11,13-14,24H,3-7,12,15H2,1-2H3.
What are the key properties of 3-[4-[(1-ethyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal?
3-[4-[(1-ethyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal has a molecular weight of 354.47 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-ethyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal is sourced from PubChem (CID 89062878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).