N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide

C27H27FN2O3 — CID 146575937

IUPACN-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Oc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3c2CCCC3)c1
InChIInChI=1S/C27H27FN2O3/c1-5-25(31)29-19-10-11-24(33-26-16(2)12-18(28)13-17(26)3)22(14-19)23-15-30(4)27(32)21-9-7-6-8-20(21)23/h5,10-15H,1,6-9H2,2-4H3,(H,29,31)
InChIKeyZAOLXNMYSYLMAC-UHFFFAOYSA-N
MW446.52 g/mol
LogP5.60
Rot. Bonds5

About N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide

N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide (PubChem CID 146575937) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide
PubChem CID146575937
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC NameN-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Oc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3c2CCCC3)c1
InChIInChI=1S/C27H27FN2O3/c1-5-25(31)29-19-10-11-24(33-26-16(2)12-18(28)13-17(26)3)22(14-19)23-15-30(4)27(32)21-9-7-6-8-20(21)23/h5,10-15H,1,6-9H2,2-4H3,(H,29,31)
InChIKeyZAOLXNMYSYLMAC-UHFFFAOYSA-N
XLogP5.60
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,6-dimethylphenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146575706
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2,2,6-trimethyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide
CID 146575697
N-[4-(2,6-dimethylphenoxy)-3-(6-methyl-5-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)phenyl]prop-2-enamide
CID 146575502
N-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 163606480
N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146574258
N-[4-(2,6-dimethylphenoxy)-3-[2-methyl-1-oxo-7-(2-oxopropyl)-2,6-naphthyridin-4-yl]phenyl]prop-2-enamide
CID 159210071
N-[4-(4-chlorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146525079
N-[4-(2,4-difluorophenoxy)-3-(6-methyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide
CID 146525026
N-[4-(4-fluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
CID 146524990
N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 159974677
N-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide
CID 166875630
N-[4-(2,4-difluorophenoxy)-3-[6-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxothieno[2,3-c]pyridin-4-yl]phenyl]prop-2-enamide
CID 146576135

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide (CID 146575937) is N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Oc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3c2CCCC3)c1.
What is the InChIKey of N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide?
The InChIKey is ZAOLXNMYSYLMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-5-25(31)29-19-10-11-24(33-26-16(2)12-18(28)13-17(26)3)22(14-19)23-15-30(4)27(32)21-9-7-6-8-20(21)23/h5,10-15H,1,6-9H2,2-4H3,(H,29,31).
What are the key properties of N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide?
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide has a molecular weight of 446.52 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 146575937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).