3-[2-fluoro-4-[[1-(2-methoxyacetyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal

C23H27FN2O3 — CID 89063034

IUPAC3-[2-fluoro-4-[[1-(2-methoxyacetyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal
SMILESCOCC(=O)N1CCCc2ccc(CNc3ccc(CCC=O)c(F)c3)c(C)c21
InChIInChI=1S/C23H27FN2O3/c1-16-19(14-25-20-10-9-17(6-4-12-27)21(24)13-20)8-7-18-5-3-11-26(23(16)18)22(28)15-29-2/h7-10,12-13,25H,3-6,11,14-15H2,1-2H3
InChIKeyFHYHPBVFMSASRR-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.80
Rot. Bonds8

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

3-[2-fluoro-4-[[1-(2-methoxyacetyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal (PubChem CID 89063034) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[1-(2-methoxyacetyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal.

Molecular Properties

Compound Name3-[2-fluoro-4-[[1-(2-methoxyacetyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal
PubChem CID89063034
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name3-[2-fluoro-4-[[1-(2-methoxyacetyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal
SMILESCOCC(=O)N1CCCc2ccc(CNc3ccc(CCC=O)c(F)c3)c(C)c21
InChIInChI=1S/C23H27FN2O3/c1-16-19(14-25-20-10-9-17(6-4-12-27)21(24)13-20)8-7-18-5-3-11-26(23(16)18)22(28)15-29-2/h7-10,12-13,25H,3-6,11,14-15H2,1-2H3
InChIKeyFHYHPBVFMSASRR-UHFFFAOYSA-N
XLogP3.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Fluoro-phenyl)-6,7-dimethyl-3,4-dihydro-1H-quinolin-2-one
CID 3149754
N-(3,4-dimethyl-5-(morpholinomethyl)phenyl)-2-methylcyclohexanecarboxamide
CID 45484652
2-methyl-N-(4-methyl-3-(morpholinomethyl)-5-(trifluoromethyl)phenyl)cyclohexanecarboxamide
CID 45484669
N-(2-fluoro-4-methyl-5-(morpholinomethyl)phenyl)-2-methylcyclohexanecarboxamide
CID 45484677
N-(2,4-dimethyl-5-(morpholinomethyl)phenyl)-2-methylcyclohexanecarboxamide
CID 45484690
4-[[2,6-dimethyl-4-[[2-[2-[5-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]pentylamino]-2-oxoethoxy]acetyl]amino]phenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide;hydrochloride
CID 71460186
N-(2,3-dimethylphenyl)-2-methoxy-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 1091888
4-(2-Fluoro-phenyl)-6,7-dimethyl-3,4-dihydro-1H-quinolin-2-one
CID 2898168
US9789100, Example 17
CID 139208336
N-(3,4-dimethylphenyl)-2-methoxy-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 1091890
2-(4-fluorophenyl)-N-(2-(1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)ethyl)acetamide
CID 16837154
N-[2-(methoxyacetyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 23724026

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[1-(2-methoxyacetyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal?
The IUPAC name of 3-[2-fluoro-4-[[1-(2-methoxyacetyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal (CID 89063034) is 3-[2-fluoro-4-[[1-(2-methoxyacetyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal.
What is the SMILES notation for 3-[2-fluoro-4-[[1-(2-methoxyacetyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal?
The canonical SMILES for 3-[2-fluoro-4-[[1-(2-methoxyacetyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal is COCC(=O)N1CCCc2ccc(CNc3ccc(CCC=O)c(F)c3)c(C)c21.
What is the InChIKey of 3-[2-fluoro-4-[[1-(2-methoxyacetyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal?
The InChIKey is FHYHPBVFMSASRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-16-19(14-25-20-10-9-17(6-4-12-27)21(24)13-20)8-7-18-5-3-11-26(23(16)18)22(28)15-29-2/h7-10,12-13,25H,3-6,11,14-15H2,1-2H3.
What are the key properties of 3-[2-fluoro-4-[[1-(2-methoxyacetyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal?
3-[2-fluoro-4-[[1-(2-methoxyacetyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal has a molecular weight of 398.48 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[1-(2-methoxyacetyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal is sourced from PubChem (CID 89063034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).